From 3a11ba2918795821600b7113d0758415718d263a Mon Sep 17 00:00:00 2001 From: gebele Date: Mon, 11 Jun 2018 12:46:06 +0200 Subject: combine gui with rest --- api/api.json | 1098 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 1098 insertions(+) create mode 100644 api/api.json (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json new file mode 100644 index 0000000..9976569 --- /dev/null +++ b/api/api.json @@ -0,0 +1,1098 @@ +{ + "openapi": "3.0.0", + "x-orn-@id": "https://lazar.prod.openrisknet.org", + "x-orn-@type": "x-orn:Service", + "x-orn-@context": { + "@vocab": "http://openrisknet.org/schema#", + "x-orn": "http://openrisknet.org/schema#", + "x-orn-@id": "@id", + "x-orn-@type": "@type" + }, + "servers": [ + { + "url": "https://lazar.prod.openrisknet.org/" + } + ], + "info": { + "description": "REST API webservice for lazar and nano-lazar. \n\n*lazar* (lazy structure–activity relationships) is a modular framework for\npredictive toxicology. With activated Authentication & Authorization,\nsubjectid authorization token are obligatory for designated services.\n", + "version": "1.1.0", + "title": "Lazar & Nano-Lazar REST Service", + "contact": { + "name": "in silico toxicology gmbh", + "email": "info@in-silico.ch", + "url": "https://in-silico.ch" + }, + "license": { + "name": "GNU GENERAL PUBLIC LICENSE", + "url": "https://github.com/opentox/lazar-rest/blob/master/LICENSE" + } + }, + "externalDocs": { + "description": "See also *lazar-rest* documentation on Github\n", + "url": "https://github.com/opentox/lazar-rest" + }, + "paths": { + "/model": { + "get": { + "x-orn-@type": "x-orn:Model", + "x-orn:path": "https://lazar.prod.openrisknet.org/model", + "x-orn:method": "Get", + "tags": [ + "model" + ], + "description": "Get a list of all prediction models", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/model/{id}": { + "get": { + "x-orn-@type": "x-orn:Model", + "x-orn:path": "https://lazar.prod.openrisknet.org/model", + "x-orn:method": "Get", + "tags": [ + "model" + ], + "description": "Get model representation", + "parameters": [ + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + } + } + }, + "post": { + "x-orn-@type": "x-orn:Prediction", + "x-orn:path": "https://lazar.prod.openrisknet.org/model/{id}", + "x-orn:method": "Post", + "tags": [ + "model" + ], + "description": "Predict a compound or a nanoparticle", + "parameters": [ + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + } + }, + "requestBody": { + "description": "SMILES identifier or Nanoparticle URI or comma separated\nlist of SMILES identifiers or Nanoparticle URI\n", + "required": true, + "content": { + "application/x-www-form-urlencoded": { + "x-orn:schema": "application/x-www-form-urlencoded", + "schema": { + "$ref": "#/components/schemas/postmodel" + } + } + } + } + } + }, + "/report": { + "get": { + "x-orn-@type": "x-orn:Report", + "x-orn:path": "https://lazar.prod.openrisknet.org/report", + "x-orn:method": "Get", + "tags": [ + "report" + ], + "description": "Get a list of QMRF reports", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/report/{id}": { + "get": { + "x-orn-@type": "x-orn:Report", + "x-orn:path": "https://lazar.prod.openrisknet.org/report/{id}", + "x-orn:method": "Get", + "tags": [ + "report" + ], + "description": "Get QMRF for prediction model", + "parameters": [ + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + } + } + } + }, + "/dataset": { + "get": { + "x-orn-@type": "x-orn:Dataset", + "x-orn:path": "https://lazar.prod.openrisknet.org/dataset", + "x-orn:method": "Get", + "tags": [ + "dataset" + ], + "description": "Get a list of all datasets", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/dataset/{id}": { + "get": { + "x-orn-@type": "x-orn:Dataset", + "x-orn:path": "https://lazar.prod.openrisknet.org/dataset/{id}", + "x-orn:method": "Get", + "tags": [ + "dataset" + ], + "description": "Get dataset representation", + "parameters": [ + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/dataset/{id}/{attribute}": { + "get": { + "x-orn-@type": "x-orn:Dataset", + "x-orn:path": "https://lazar.prod.openrisknet.org/dataset/{id}/{attribute}", + "x-orn:method": "Get", + "tags": [ + "dataset" + ], + "description": "Get dataset representation", + "parameters": [ + { + "name": "attribute", + "in": "path", + "description": "requested attribute", + "required": true, + "schema": { + "type": "string", + "enum": [ + "compounds", + "nanoparticles", + "substances", + "features" + ] + } + }, + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/substance": { + "get": { + "x-orn-@type": "x-orn:Substance", + "x-orn:path": "https://lazar.prod.openrisknet.org/substance", + "x-orn:method": "Get", + "tags": [ + "substance" + ], + "description": "Get a list of all substances", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/substance/{id}": { + "get": { + "x-orn-@type": "x-orn:Substance", + "x-orn:path": "https://lazar.prod.openrisknet.org/substance/{id}", + "x-orn:method": "Get", + "tags": [ + "substance" + ], + "description": "Get substance representation", + "parameters": [ + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/nanoparticle": { + "get": { + "x-orn-@type": "x-orn:Nanoparticle", + "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle", + "x-orn:method": "Get", + "tags": [ + "nanoparticle" + ], + "description": "Get a list of all nanoparticles", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/nanoparticle/{id}": { + "get": { + "x-orn-@type": "x-orn:Nanoparticle", + "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle/{id}", + "x-orn:method": "Get", + "tags": [ + "nanoparticle" + ], + "description": "Get nanoparticle representation", + "parameters": [ + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/feature": { + "get": { + "x-orn-@type": "x-orn:Feature", + "x-orn:path": "https://lazar.prod.openrisknet.org/feature", + "x-orn:method": "Get", + "tags": [ + "feature" + ], + "description": "Get a list of ids for all features", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/feature/{id}": { + "get": { + "x-orn-@type": "x-orn:Feature", + "x-orn:path": "https://lazar.prod.openrisknet.org/feature/{id}", + "x-orn:method": "Get", + "tags": [ + "feature" + ], + "description": "Get feature representation", + "parameters": [ + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/validation": { + "get": { + "x-orn-@type": "x-orn:Validation", + "x-orn:path": "https://lazar.prod.openrisknet.org/validation", + "x-orn:method": "Get", + "tags": [ + "validation" + ], + "description": "Get a list of all validation types", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/validation/{validationtype}": { + "get": { + "x-orn-@type": "x-orn:Validation", + "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}", + "x-orn:method": "Get", + "tags": [ + "validation" + ], + "description": "Get all validations of a validation type", + "parameters": [ + { + "$ref": "#/components/parameters/valtype" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/validation/{validationtype}/{id}": { + "get": { + "x-orn-@type": "x-orn:Validation", + "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}/{id}", + "x-orn:method": "Get", + "tags": [ + "validation" + ], + "description": "Get validation representation", + "parameters": [ + { + "$ref": "#/components/parameters/valtype" + }, + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/compound/descriptor": { + "get": { + "x-orn-@type": "x-orn:Descriptor", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", + "x-orn:method": "Get", + "tags": [ + "compound", + "descriptor" + ], + "description": "Get a list of all descriptors", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + }, + "post": { + "x-orn-@type": "x-orn:Prediction", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", + "x-orn:method": "Post", + "tags": [ + "compound", + "descriptor" + ], + "summary": "Descriptor calculation", + "description": "Calculate descriptors for a single compound as SMILES string", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + }, + "requestBody": { + "description": "identifier and descriptor/s", + "required": true, + "content": { + "application/x-www-form-urlencoded": { + "x-orn:schema": "application/x-www-form-urlencoded", + "schema": { + "$ref": "#/components/schemas/postdescriptor" + } + } + } + } + } + }, + "/compound/descriptor/{descriptor}": { + "get": { + "x-orn-@type": "x-orn:Descriptor", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor/{descriptor}", + "x-orn:method": "Get", + "tags": [ + "compound", + "descriptor" + ], + "description": "Get informations about a single descriptor", + "parameters": [ + { + "name": "descriptor", + "in": "path", + "description": "descriptor name or ID", + "required": true, + "schema": { + "type": "string" + } + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/compound/{InChI}": { + "get": { + "x-orn-@type": "x-orn:Compound", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/{InChI}", + "x-orn:method": "Get", + "tags": [ + "compound" + ], + "description": "Get compound representation", + "parameters": [ + { + "$ref": "#/components/parameters/InChI" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + } + } + } + }, + "/api/api.json": { + "get": { + "tags": [ + "api" + ], + "description": "Get swagger api in JSON", + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/aa/authenticate": { + "post": { + "x-orn-@type": "x-orn:Authentication", + "x-orn:path": "https://lazar.prod.openrisknet.org/aa/authenticate", + "x-orn:method": "Post", + "tags": [ + "authentication" + ], + "summary": "Get token", + "description": "Authentication against OpenSSO. Returns authentication token. Requires\nUsername and Password.\n", + "operationId": "login", + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "500": { + "$ref": "#/components/responses/500" + } + }, + "requestBody": { + "description": "username and password", + "required": true, + "content": { + "application/x-www-form-urlencoded": { + "x-orn:schema": "application/x-www-form-urlencoded", + "schema": { + "$ref": "#/components/schemas/postauth" + } + } + } + } + } + }, + "/aa/logout": { + "post": { + "x-orn-@type": "x-orn:Authentication", + "x-orn:path": "https://lazar.prod.openrisknet.org/aa/logout", + "x-orn:method": "Post", + "description": "Devalidates a token. Requires Subjectid.", + "summary": "Destroy token", + "operationId": "logout", + "tags": [ + "authentication" + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "500": { + "$ref": "#/components/responses/500" + } + }, + "requestBody": { + "required": true, + "content": { + "application/x-www-form-urlencoded": { + "x-orn:schema": "application/x-www-form-urlencoded", + "schema": { + "$ref": "#/components/schemas/postlogout" + } + } + } + } + } + } + }, + "tags": [ + { + "name": "api", + "description": "Swagger API representation in JSON" + }, + { + "name": "algorithm", + "description": "Algorithm" + }, + { + "name": "authentication", + "description": "minimal Authentication service" + }, + { + "name": "compound", + "description": "Compound" + }, + { + "name": "dataset", + "description": "Dataset" + }, + { + "name": "descriptor", + "description": "Descriptor" + }, + { + "name": "feature", + "description": "Feature" + }, + { + "name": "model", + "description": "Lazar Model Service" + }, + { + "name": "nanoparticle", + "description": "Nanoparticle" + }, + { + "name": "report", + "description": "QMRF Reporting" + }, + { + "name": "substance", + "description": "Substance" + }, + { + "name": "validation", + "description": "Validation" + } + ], + "components": { + "schemas": { + "postmodel": { + "type": "object", + "properties": { + "identifier": { + "x-orn:property": "identifier", + "type": "string", + "example": "O=C1NC(=O)NC=C1" + } + } + }, + "postdescriptor": { + "type": "object", + "properties": { + "identifier": { + "x-orn:property": "identifier", + "type": "string", + "example": "O=C1NC(=O)NC=C1" + }, + "descriptor": { + "x-orn:property": "descriptor", + "type": "string", + "example": "Openbabel.MW,Openbabel.atoms" + } + } + }, + "postauth": { + "type": "object", + "properties": { + "username": { + "x-orn:property": "username", + "type": "string" + }, + "password": { + "x-orn:property": "password", + "type": "string", + "format": "password" + } + } + }, + "postlogout": { + "type": "object", + "properties": { + "subjectid": { + "x-orn:property": "subjectid", + "type": "string" + } + } + } + }, + "parameters": { + "id": { + "name": "id", + "in": "path", + "description": "id", + "required": true, + "schema": { + "type": "string" + } + }, + "InChI": { + "name": "InChI", + "in": "path", + "description": "InChI String", + "required": true, + "schema": { + "type": "string" + } + }, + "valtype": { + "name": "validationtype", + "in": "path", + "description": "validation type", + "required": true, + "schema": { + "type": "string" + } + }, + "subjectid": { + "in": "header", + "name": "subjectid", + "description": "authorization token", + "required": false, + "schema": { + "type": "string" + } + }, + "subjectidRequired": { + "in": "header", + "name": "subjectid", + "description": "authorization token", + "required": true, + "schema": { + "type": "string" + } + } + }, + "responses": { + "200": { + "description": "OK", + "content": { + "application/json": { + "x-orn:returns": "application/json", + "schema": { + "type": "object" + } + } + } + }, + "400": { + "description": "Bad Request" + }, + "401": { + "description": "Unauthorized" + }, + "403": { + "description": "Forbidden" + }, + "404": { + "description": "Resource Not Found" + }, + "500": { + "description": "Server Error" + } + } + } +} -- cgit v1.2.3 From 395506ca3fe4daa5689fd197e57f7ab944beb1d7 Mon Sep 17 00:00:00 2001 From: gebele Date: Thu, 28 Jun 2018 14:35:20 +0000 Subject: updated API and request path handling --- api/api.json | 95 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 91 insertions(+), 4 deletions(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index 9976569..6aa95ad 100644 --- a/api/api.json +++ b/api/api.json @@ -19,7 +19,7 @@ "title": "Lazar & Nano-Lazar REST Service", "contact": { "name": "in silico toxicology gmbh", - "email": "info@in-silico.ch", + "email": "service@in-silico.ch", "url": "https://in-silico.ch" }, "license": { @@ -268,8 +268,34 @@ ], "responses": { "200": { - "$ref": "#/components/responses/200" - }, + "description": "OK", + "content": { + "application/json": { + "x-orn:returns": "application/json", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "text/csv": { + "x-orn:returns": "text/csv", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "application/csv": { + "x-orn:returns": "text/csv", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + } + } + }, "400": { "$ref": "#/components/responses/400" }, @@ -813,10 +839,71 @@ ], "responses": { "200": { - "$ref": "#/components/responses/200" + "description": "OK", + "content": { + "application/json": { + "x-orn:returns": "application/json", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "chemical/x-daylight-smiles": { + "x-orn:returns": "chemical/x-daylight-smiles", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "chemical/x-inchi": { + "x-orn:returns": "chemical/x-inchi", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "chemical/x-mdl-sdfile": { + "x-orn:returns": "chemical/x-mdl-sdfile", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "image/png": { + "x-orn:returns": "image/png", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "image/svg+xml": { + "x-orn:returns": "image/svg+xml", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "text/plain": { + "x-orn:returns": "text/plain", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + } + } }, "400": { "$ref": "#/components/responses/400" + }, + "500": { + "$ref": "#/components/responses/500" } } } -- cgit v1.2.3 From 878f014ec6cc808af99af5045bcc1a1143cab8d9 Mon Sep 17 00:00:00 2001 From: gebele Date: Thu, 5 Jul 2018 10:38:55 +0000 Subject: updated with endpoint list; refined error handling; refined prediction input --- api/api.json | 84 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 83 insertions(+), 1 deletion(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index 6aa95ad..718421f 100644 --- a/api/api.json +++ b/api/api.json @@ -32,6 +32,75 @@ "url": "https://github.com/opentox/lazar-rest" }, "paths": { + "/endpoint": { + "get": { + "x-orn-@type": "x-orn:Endpoint", + "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", + "x-orn:method": "Get", + "tags": [ + "endpoint" + ], + "description": "Get a list of all available endpoints", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, + "/endpoint/{endpoint}": { + "get": { + "x-orn-@type": "x-orn:Endpoint", + "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", + "x-orn:method": "Get", + "tags": [ + "endpoint" + ], + "description": "Get a list of all available models for an endpoint", + "parameters": [ + { + "$ref": "#/components/parameters/endpoint" + }, + { + "$ref": "#/components/parameters/subjectid" + } + ], + "responses": { + "200": { + "$ref": "#/components/responses/200" + }, + "400": { + "$ref": "#/components/responses/400" + }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" + } + } + } + }, "/model": { "get": { "x-orn-@type": "x-orn:Model", @@ -107,7 +176,7 @@ "tags": [ "model" ], - "description": "Predict a compound or a nanoparticle", + "description": "Predict a compound or a nanoparticle. Also a comma seperated list is allowed.", "parameters": [ { "$ref": "#/components/parameters/id" @@ -1030,6 +1099,10 @@ "name": "descriptor", "description": "Descriptor" }, + { + "name": "endpoint", + "description": "Endpoint" + }, { "name": "feature", "description": "Feature" @@ -1116,6 +1189,15 @@ "type": "string" } }, + "endpoint": { + "name": "endpoint", + "in": "path", + "description": "type", + "required": true, + "schema": { + "type": "string" + } + }, "InChI": { "name": "InChI", "in": "path", -- cgit v1.2.3 From 270742ab03bd8df74f9197e6f48e11702b0efbdc Mon Sep 17 00:00:00 2001 From: gebele Date: Fri, 20 Jul 2018 15:34:45 +0000 Subject: reordered;added valtypes enum; --- api/api.json | 640 ++++++++++++++++++++++++++++++----------------------------- 1 file changed, 326 insertions(+), 314 deletions(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index 718421f..b7065b2 100644 --- a/api/api.json +++ b/api/api.json @@ -15,7 +15,7 @@ ], "info": { "description": "REST API webservice for lazar and nano-lazar. \n\n*lazar* (lazy structure–activity relationships) is a modular framework for\npredictive toxicology. With activated Authentication & Authorization,\nsubjectid authorization token are obligatory for designated services.\n", - "version": "1.1.0", + "version": "1.3.0", "title": "Lazar & Nano-Lazar REST Service", "contact": { "name": "in silico toxicology gmbh", @@ -32,20 +32,12 @@ "url": "https://github.com/opentox/lazar-rest" }, "paths": { - "/endpoint": { + "/api/api.json": { "get": { - "x-orn-@type": "x-orn:Endpoint", - "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", - "x-orn:method": "Get", "tags": [ - "endpoint" - ], - "description": "Get a list of all available endpoints", - "parameters": [ - { - "$ref": "#/components/parameters/subjectid" - } + "api" ], + "description": "Get swagger api in JSON", "responses": { "200": { "$ref": "#/components/responses/200" @@ -53,35 +45,23 @@ "400": { "$ref": "#/components/responses/400" }, - "401": { - "$ref": "#/components/responses/401" - }, - "404": { - "$ref": "#/components/responses/404" - }, "500": { "$ref": "#/components/responses/500" } } } }, - "/endpoint/{endpoint}": { - "get": { - "x-orn-@type": "x-orn:Endpoint", - "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", - "x-orn:method": "Get", + "/aa/authenticate": { + "post": { + "x-orn-@type": "x-orn:Authentication", + "x-orn:path": "https://lazar.prod.openrisknet.org/aa/authenticate", + "x-orn:method": "Post", "tags": [ - "endpoint" - ], - "description": "Get a list of all available models for an endpoint", - "parameters": [ - { - "$ref": "#/components/parameters/endpoint" - }, - { - "$ref": "#/components/parameters/subjectid" - } + "authentication" ], + "summary": "Get token", + "description": "Authentication against OpenSSO. Returns authentication token. Requires\nUsername and Password.\n", + "operationId": "login", "responses": { "200": { "$ref": "#/components/responses/200" @@ -92,28 +72,34 @@ "401": { "$ref": "#/components/responses/401" }, - "404": { - "$ref": "#/components/responses/404" - }, "500": { "$ref": "#/components/responses/500" } + }, + "requestBody": { + "description": "username and password", + "required": true, + "content": { + "application/x-www-form-urlencoded": { + "x-orn:schema": "application/x-www-form-urlencoded", + "schema": { + "$ref": "#/components/schemas/postauth" + } + } + } } } }, - "/model": { - "get": { - "x-orn-@type": "x-orn:Model", - "x-orn:path": "https://lazar.prod.openrisknet.org/model", - "x-orn:method": "Get", + "/aa/logout": { + "post": { + "x-orn-@type": "x-orn:Authentication", + "x-orn:path": "https://lazar.prod.openrisknet.org/aa/logout", + "x-orn:method": "Post", + "description": "Devalidates a token. Requires Subjectid.", + "summary": "Destroy token", + "operationId": "logout", "tags": [ - "model" - ], - "description": "Get a list of all prediction models", - "parameters": [ - { - "$ref": "#/components/parameters/subjectid" - } + "authentication" ], "responses": { "200": { @@ -125,28 +111,34 @@ "401": { "$ref": "#/components/responses/401" }, - "404": { - "$ref": "#/components/responses/404" - }, "500": { "$ref": "#/components/responses/500" } + }, + "requestBody": { + "required": true, + "content": { + "application/x-www-form-urlencoded": { + "x-orn:schema": "application/x-www-form-urlencoded", + "schema": { + "$ref": "#/components/schemas/postlogout" + } + } + } } } }, - "/model/{id}": { + "/compound/descriptor": { "get": { - "x-orn-@type": "x-orn:Model", - "x-orn:path": "https://lazar.prod.openrisknet.org/model", + "x-orn-@type": "x-orn:Descriptor", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", "x-orn:method": "Get", "tags": [ - "model" + "compound", + "descriptor" ], - "description": "Get model representation", + "description": "Get a list of all descriptors", "parameters": [ - { - "$ref": "#/components/parameters/id" - }, { "$ref": "#/components/parameters/subjectid" } @@ -161,26 +153,25 @@ "401": { "$ref": "#/components/responses/401" }, - "403": { - "$ref": "#/components/responses/403" - }, "404": { "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" } } }, "post": { "x-orn-@type": "x-orn:Prediction", - "x-orn:path": "https://lazar.prod.openrisknet.org/model/{id}", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", "x-orn:method": "Post", "tags": [ - "model" + "compound", + "descriptor" ], - "description": "Predict a compound or a nanoparticle. Also a comma seperated list is allowed.", + "summary": "Descriptor calculation", + "description": "Calculate descriptors for a single compound as SMILES string", "parameters": [ - { - "$ref": "#/components/parameters/id" - }, { "$ref": "#/components/parameters/subjectid" } @@ -195,37 +186,47 @@ "401": { "$ref": "#/components/responses/401" }, - "403": { - "$ref": "#/components/responses/403" - }, "404": { "$ref": "#/components/responses/404" + }, + "500": { + "$ref": "#/components/responses/500" } }, "requestBody": { - "description": "SMILES identifier or Nanoparticle URI or comma separated\nlist of SMILES identifiers or Nanoparticle URI\n", + "description": "identifier and descriptor/s", "required": true, "content": { "application/x-www-form-urlencoded": { "x-orn:schema": "application/x-www-form-urlencoded", "schema": { - "$ref": "#/components/schemas/postmodel" + "$ref": "#/components/schemas/postdescriptor" } } } } } }, - "/report": { + "/compound/descriptor/{descriptor}": { "get": { - "x-orn-@type": "x-orn:Report", - "x-orn:path": "https://lazar.prod.openrisknet.org/report", + "x-orn-@type": "x-orn:Descriptor", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor/{descriptor}", "x-orn:method": "Get", "tags": [ - "report" + "compound", + "descriptor" ], - "description": "Get a list of QMRF reports", + "description": "Get informations about a single descriptor", "parameters": [ + { + "name": "descriptor", + "in": "path", + "description": "descriptor name or ID", + "required": true, + "schema": { + "type": "string" + } + }, { "$ref": "#/components/parameters/subjectid" } @@ -249,18 +250,18 @@ } } }, - "/report/{id}": { + "/compound/{InChI}": { "get": { - "x-orn-@type": "x-orn:Report", - "x-orn:path": "https://lazar.prod.openrisknet.org/report/{id}", + "x-orn-@type": "x-orn:Compound", + "x-orn:path": "https://lazar.prod.openrisknet.org/compound/{InChI}", "x-orn:method": "Get", "tags": [ - "report" + "compound" ], - "description": "Get QMRF for prediction model", + "description": "Get compound representation", "parameters": [ { - "$ref": "#/components/parameters/id" + "$ref": "#/components/parameters/InChI" }, { "$ref": "#/components/parameters/subjectid" @@ -268,19 +269,71 @@ ], "responses": { "200": { - "$ref": "#/components/responses/200" + "description": "OK", + "content": { + "application/json": { + "x-orn:returns": "application/json", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "chemical/x-daylight-smiles": { + "x-orn:returns": "chemical/x-daylight-smiles", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "chemical/x-inchi": { + "x-orn:returns": "chemical/x-inchi", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "chemical/x-mdl-sdfile": { + "x-orn:returns": "chemical/x-mdl-sdfile", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "image/png": { + "x-orn:returns": "image/png", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "image/svg+xml": { + "x-orn:returns": "image/svg+xml", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + }, + "text/plain": { + "x-orn:returns": "text/plain", + "schema": { + "x-orn:property": "InChI", + "type": "string", + "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + } + } + } }, "400": { "$ref": "#/components/responses/400" }, - "401": { - "$ref": "#/components/responses/401" - }, - "403": { - "$ref": "#/components/responses/403" - }, - "404": { - "$ref": "#/components/responses/404" + "500": { + "$ref": "#/components/responses/500" } } } @@ -363,8 +416,8 @@ "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } } - } - }, + } + }, "400": { "$ref": "#/components/responses/400" }, @@ -437,15 +490,15 @@ } } }, - "/substance": { + "/endpoint": { "get": { - "x-orn-@type": "x-orn:Substance", - "x-orn:path": "https://lazar.prod.openrisknet.org/substance", + "x-orn-@type": "x-orn:Endpoint", + "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", "x-orn:method": "Get", "tags": [ - "substance" + "endpoint" ], - "description": "Get a list of all substances", + "description": "Get a list of all available endpoints", "parameters": [ { "$ref": "#/components/parameters/subjectid" @@ -470,18 +523,18 @@ } } }, - "/substance/{id}": { + "/endpoint/{endpoint}": { "get": { - "x-orn-@type": "x-orn:Substance", - "x-orn:path": "https://lazar.prod.openrisknet.org/substance/{id}", + "x-orn-@type": "x-orn:Endpoint", + "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", "x-orn:method": "Get", "tags": [ - "substance" + "endpoint" ], - "description": "Get substance representation", + "description": "Get a list of all available models for an endpoint", "parameters": [ { - "$ref": "#/components/parameters/id" + "$ref": "#/components/parameters/endpoint" }, { "$ref": "#/components/parameters/subjectid" @@ -497,9 +550,6 @@ "401": { "$ref": "#/components/responses/401" }, - "403": { - "$ref": "#/components/responses/403" - }, "404": { "$ref": "#/components/responses/404" }, @@ -509,15 +559,15 @@ } } }, - "/nanoparticle": { + "/feature": { "get": { - "x-orn-@type": "x-orn:Nanoparticle", - "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle", + "x-orn-@type": "x-orn:Feature", + "x-orn:path": "https://lazar.prod.openrisknet.org/feature", "x-orn:method": "Get", "tags": [ - "nanoparticle" + "feature" ], - "description": "Get a list of all nanoparticles", + "description": "Get a list of ids for all features", "parameters": [ { "$ref": "#/components/parameters/subjectid" @@ -542,15 +592,15 @@ } } }, - "/nanoparticle/{id}": { + "/feature/{id}": { "get": { - "x-orn-@type": "x-orn:Nanoparticle", - "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle/{id}", + "x-orn-@type": "x-orn:Feature", + "x-orn:path": "https://lazar.prod.openrisknet.org/feature/{id}", "x-orn:method": "Get", "tags": [ - "nanoparticle" + "feature" ], - "description": "Get nanoparticle representation", + "description": "Get feature representation", "parameters": [ { "$ref": "#/components/parameters/id" @@ -581,15 +631,15 @@ } } }, - "/feature": { + "/nanoparticle": { "get": { - "x-orn-@type": "x-orn:Feature", - "x-orn:path": "https://lazar.prod.openrisknet.org/feature", + "x-orn-@type": "x-orn:Nanoparticle", + "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle", "x-orn:method": "Get", "tags": [ - "feature" + "nanoparticle" ], - "description": "Get a list of ids for all features", + "description": "Get a list of all nanoparticles", "parameters": [ { "$ref": "#/components/parameters/subjectid" @@ -614,15 +664,15 @@ } } }, - "/feature/{id}": { + "/nanoparticle/{id}": { "get": { - "x-orn-@type": "x-orn:Feature", - "x-orn:path": "https://lazar.prod.openrisknet.org/feature/{id}", + "x-orn-@type": "x-orn:Nanoparticle", + "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle/{id}", "x-orn:method": "Get", "tags": [ - "feature" + "nanoparticle" ], - "description": "Get feature representation", + "description": "Get nanoparticle representation", "parameters": [ { "$ref": "#/components/parameters/id" @@ -653,15 +703,15 @@ } } }, - "/validation": { + "/model": { "get": { - "x-orn-@type": "x-orn:Validation", - "x-orn:path": "https://lazar.prod.openrisknet.org/validation", + "x-orn-@type": "x-orn:Model", + "x-orn:path": "https://lazar.prod.openrisknet.org/model", "x-orn:method": "Get", "tags": [ - "validation" + "model" ], - "description": "Get a list of all validation types", + "description": "Get a list of all prediction models", "parameters": [ { "$ref": "#/components/parameters/subjectid" @@ -686,18 +736,18 @@ } } }, - "/validation/{validationtype}": { + "/model/{id}": { "get": { - "x-orn-@type": "x-orn:Validation", - "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}", + "x-orn-@type": "x-orn:Model", + "x-orn:path": "https://lazar.prod.openrisknet.org/model", "x-orn:method": "Get", "tags": [ - "validation" + "model" ], - "description": "Get all validations of a validation type", + "description": "Get model representation", "parameters": [ { - "$ref": "#/components/parameters/valtype" + "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" @@ -718,26 +768,18 @@ }, "404": { "$ref": "#/components/responses/404" - }, - "500": { - "$ref": "#/components/responses/500" } } - } - }, - "/validation/{validationtype}/{id}": { - "get": { - "x-orn-@type": "x-orn:Validation", - "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}/{id}", - "x-orn:method": "Get", + }, + "post": { + "x-orn-@type": "x-orn:Prediction", + "x-orn:path": "https://lazar.prod.openrisknet.org/model/{id}", + "x-orn:method": "Post", "tags": [ - "validation" + "model" ], - "description": "Get validation representation", + "description": "Predict a compound or a nanoparticle. Also a comma seperated list is allowed.", "parameters": [ - { - "$ref": "#/components/parameters/valtype" - }, { "$ref": "#/components/parameters/id" }, @@ -760,23 +802,31 @@ }, "404": { "$ref": "#/components/responses/404" - }, - "500": { - "$ref": "#/components/responses/500" + } + }, + "requestBody": { + "description": "SMILES identifier or Nanoparticle URI or comma separated\nlist of SMILES identifiers or Nanoparticle URI\n", + "required": true, + "content": { + "application/x-www-form-urlencoded": { + "x-orn:schema": "application/x-www-form-urlencoded", + "schema": { + "$ref": "#/components/schemas/postmodel" + } + } } } } }, - "/compound/descriptor": { + "/report": { "get": { - "x-orn-@type": "x-orn:Descriptor", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", + "x-orn-@type": "x-orn:Report", + "x-orn:path": "https://lazar.prod.openrisknet.org/report", "x-orn:method": "Get", "tags": [ - "compound", - "descriptor" + "report" ], - "description": "Get a list of all descriptors", + "description": "Get a list of QMRF reports", "parameters": [ { "$ref": "#/components/parameters/subjectid" @@ -799,18 +849,21 @@ "$ref": "#/components/responses/500" } } - }, - "post": { - "x-orn-@type": "x-orn:Prediction", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", - "x-orn:method": "Post", + } + }, + "/report/{id}": { + "get": { + "x-orn-@type": "x-orn:Report", + "x-orn:path": "https://lazar.prod.openrisknet.org/report/{id}", + "x-orn:method": "Get", "tags": [ - "compound", - "descriptor" + "report" ], - "summary": "Descriptor calculation", - "description": "Calculate descriptors for a single compound as SMILES string", + "description": "Get QMRF for prediction model", "parameters": [ + { + "$ref": "#/components/parameters/id" + }, { "$ref": "#/components/parameters/subjectid" } @@ -825,47 +878,25 @@ "401": { "$ref": "#/components/responses/401" }, + "403": { + "$ref": "#/components/responses/403" + }, "404": { "$ref": "#/components/responses/404" - }, - "500": { - "$ref": "#/components/responses/500" - } - }, - "requestBody": { - "description": "identifier and descriptor/s", - "required": true, - "content": { - "application/x-www-form-urlencoded": { - "x-orn:schema": "application/x-www-form-urlencoded", - "schema": { - "$ref": "#/components/schemas/postdescriptor" - } - } } } } }, - "/compound/descriptor/{descriptor}": { + "/substance": { "get": { - "x-orn-@type": "x-orn:Descriptor", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor/{descriptor}", + "x-orn-@type": "x-orn:Substance", + "x-orn:path": "https://lazar.prod.openrisknet.org/substance", "x-orn:method": "Get", "tags": [ - "compound", - "descriptor" + "substance" ], - "description": "Get informations about a single descriptor", + "description": "Get a list of all substances", "parameters": [ - { - "name": "descriptor", - "in": "path", - "description": "descriptor name or ID", - "required": true, - "schema": { - "type": "string" - } - }, { "$ref": "#/components/parameters/subjectid" } @@ -889,18 +920,18 @@ } } }, - "/compound/{InChI}": { + "/substance/{id}": { "get": { - "x-orn-@type": "x-orn:Compound", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/{InChI}", + "x-orn-@type": "x-orn:Substance", + "x-orn:path": "https://lazar.prod.openrisknet.org/substance/{id}", "x-orn:method": "Get", "tags": [ - "compound" + "substance" ], - "description": "Get compound representation", + "description": "Get substance representation", "parameters": [ { - "$ref": "#/components/parameters/InChI" + "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" @@ -908,81 +939,40 @@ ], "responses": { "200": { - "description": "OK", - "content": { - "application/json": { - "x-orn:returns": "application/json", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - }, - "chemical/x-daylight-smiles": { - "x-orn:returns": "chemical/x-daylight-smiles", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - }, - "chemical/x-inchi": { - "x-orn:returns": "chemical/x-inchi", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - }, - "chemical/x-mdl-sdfile": { - "x-orn:returns": "chemical/x-mdl-sdfile", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - }, - "image/png": { - "x-orn:returns": "image/png", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - }, - "image/svg+xml": { - "x-orn:returns": "image/svg+xml", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - }, - "text/plain": { - "x-orn:returns": "text/plain", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - } - } + "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, + "401": { + "$ref": "#/components/responses/401" + }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, "500": { "$ref": "#/components/responses/500" } } } }, - "/api/api.json": { + "/validation": { "get": { + "x-orn-@type": "x-orn:Validation", + "x-orn:path": "https://lazar.prod.openrisknet.org/validation", + "x-orn:method": "Get", "tags": [ - "api" + "validation" + ], + "description": "Get a list of all validation types", + "parameters": [ + { + "$ref": "#/components/parameters/subjectid" + } ], - "description": "Get swagger api in JSON", "responses": { "200": { "$ref": "#/components/responses/200" @@ -990,23 +980,35 @@ "400": { "$ref": "#/components/responses/400" }, + "401": { + "$ref": "#/components/responses/401" + }, + "404": { + "$ref": "#/components/responses/404" + }, "500": { "$ref": "#/components/responses/500" } } } }, - "/aa/authenticate": { - "post": { - "x-orn-@type": "x-orn:Authentication", - "x-orn:path": "https://lazar.prod.openrisknet.org/aa/authenticate", - "x-orn:method": "Post", + "/validation/{validationtype}": { + "get": { + "x-orn-@type": "x-orn:Validation", + "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}", + "x-orn:method": "Get", "tags": [ - "authentication" + "validation" + ], + "description": "Get all validations of a validation type", + "parameters": [ + { + "$ref": "#/components/parameters/valtype" + }, + { + "$ref": "#/components/parameters/subjectid" + } ], - "summary": "Get token", - "description": "Authentication against OpenSSO. Returns authentication token. Requires\nUsername and Password.\n", - "operationId": "login", "responses": { "200": { "$ref": "#/components/responses/200" @@ -1017,34 +1019,37 @@ "401": { "$ref": "#/components/responses/401" }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, "500": { "$ref": "#/components/responses/500" } - }, - "requestBody": { - "description": "username and password", - "required": true, - "content": { - "application/x-www-form-urlencoded": { - "x-orn:schema": "application/x-www-form-urlencoded", - "schema": { - "$ref": "#/components/schemas/postauth" - } - } - } } } }, - "/aa/logout": { - "post": { - "x-orn-@type": "x-orn:Authentication", - "x-orn:path": "https://lazar.prod.openrisknet.org/aa/logout", - "x-orn:method": "Post", - "description": "Devalidates a token. Requires Subjectid.", - "summary": "Destroy token", - "operationId": "logout", + "/validation/{validationtype}/{id}": { + "get": { + "x-orn-@type": "x-orn:Validation", + "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}/{id}", + "x-orn:method": "Get", "tags": [ - "authentication" + "validation" + ], + "description": "Get validation representation", + "parameters": [ + { + "$ref": "#/components/parameters/valtype" + }, + { + "$ref": "#/components/parameters/id" + }, + { + "$ref": "#/components/parameters/subjectid" + } ], "responses": { "200": { @@ -1056,20 +1061,15 @@ "401": { "$ref": "#/components/responses/401" }, + "403": { + "$ref": "#/components/responses/403" + }, + "404": { + "$ref": "#/components/responses/404" + }, "500": { "$ref": "#/components/responses/500" } - }, - "requestBody": { - "required": true, - "content": { - "application/x-www-form-urlencoded": { - "x-orn:schema": "application/x-www-form-urlencoded", - "schema": { - "$ref": "#/components/schemas/postlogout" - } - } - } } } } @@ -1213,7 +1213,13 @@ "description": "validation type", "required": true, "schema": { - "type": "string" + "type": "string", + "enum": [ + "crossvalidation", + "leaveoneout", + "repeatedcrossvalidation", + "regressioncrossvalidation" + ] } }, "subjectid": { @@ -1244,6 +1250,12 @@ "schema": { "type": "object" } + }, + "text/plain": { + "x-orn:returns": "text/uri-list", + "schema": { + "type": "object" + } } } }, @@ -1264,4 +1276,4 @@ } } } -} +} \ No newline at end of file -- cgit v1.2.3 From 9750e0309500259e9a56e267ce87984fb5bb5e53 Mon Sep 17 00:00:00 2001 From: gebele Date: Mon, 26 Nov 2018 15:29:26 +0000 Subject: clean out; better response codes; prepare for batch --- api/api.json | 272 ++++++++++------------------------------------------------- 1 file changed, 44 insertions(+), 228 deletions(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index b7065b2..c9e1219 100644 --- a/api/api.json +++ b/api/api.json @@ -14,12 +14,12 @@ } ], "info": { - "description": "REST API webservice for lazar and nano-lazar. \n\n*lazar* (lazy structure–activity relationships) is a modular framework for\npredictive toxicology. With activated Authentication & Authorization,\nsubjectid authorization token are obligatory for designated services.\n", - "version": "1.3.0", - "title": "Lazar & Nano-Lazar REST Service", + "description": "REST API webservice for lazar. \n\n*lazar* (lazy structure–activity relationships) is a modular framework for\npredictive toxicology.", + "version": "1.4.0", + "title": "Lazar REST Service", "contact": { "name": "in silico toxicology gmbh", - "email": "service@in-silico.ch", + "email": "info@in-silico.ch", "url": "https://in-silico.ch" }, "license": { @@ -28,8 +28,8 @@ } }, "externalDocs": { - "description": "See also *lazar-rest* documentation on Github\n", - "url": "https://github.com/opentox/lazar-rest" + "description": "See also documentation\n", + "url": "https://github.com/OpenRiskNet/home/blob/master/openshift/deployments/lazar/README.md" }, "paths": { "/api/api.json": { @@ -51,83 +51,6 @@ } } }, - "/aa/authenticate": { - "post": { - "x-orn-@type": "x-orn:Authentication", - "x-orn:path": "https://lazar.prod.openrisknet.org/aa/authenticate", - "x-orn:method": "Post", - "tags": [ - "authentication" - ], - "summary": "Get token", - "description": "Authentication against OpenSSO. Returns authentication token. Requires\nUsername and Password.\n", - "operationId": "login", - "responses": { - "200": { - "$ref": "#/components/responses/200" - }, - "400": { - "$ref": "#/components/responses/400" - }, - "401": { - "$ref": "#/components/responses/401" - }, - "500": { - "$ref": "#/components/responses/500" - } - }, - "requestBody": { - "description": "username and password", - "required": true, - "content": { - "application/x-www-form-urlencoded": { - "x-orn:schema": "application/x-www-form-urlencoded", - "schema": { - "$ref": "#/components/schemas/postauth" - } - } - } - } - } - }, - "/aa/logout": { - "post": { - "x-orn-@type": "x-orn:Authentication", - "x-orn:path": "https://lazar.prod.openrisknet.org/aa/logout", - "x-orn:method": "Post", - "description": "Devalidates a token. Requires Subjectid.", - "summary": "Destroy token", - "operationId": "logout", - "tags": [ - "authentication" - ], - "responses": { - "200": { - "$ref": "#/components/responses/200" - }, - "400": { - "$ref": "#/components/responses/400" - }, - "401": { - "$ref": "#/components/responses/401" - }, - "500": { - "$ref": "#/components/responses/500" - } - }, - "requestBody": { - "required": true, - "content": { - "application/x-www-form-urlencoded": { - "x-orn:schema": "application/x-www-form-urlencoded", - "schema": { - "$ref": "#/components/schemas/postlogout" - } - } - } - } - } - }, "/compound/descriptor": { "get": { "x-orn-@type": "x-orn:Descriptor", @@ -177,8 +100,8 @@ } ], "responses": { - "200": { - "$ref": "#/components/responses/200" + "202": { + "$ref": "#/components/responses/202" }, "400": { "$ref": "#/components/responses/400" @@ -392,29 +315,11 @@ "200": { "description": "OK", "content": { - "application/json": { - "x-orn:returns": "application/json", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } - }, "text/csv": { - "x-orn:returns": "text/csv", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } + "x-orn:returns": "text/csv" }, "application/csv": { - "x-orn:returns": "text/csv", - "schema": { - "x-orn:property": "InChI", - "type": "string", - "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - } + "x-orn:returns": "text/csv" } } }, @@ -455,7 +360,6 @@ "type": "string", "enum": [ "compounds", - "nanoparticles", "substances", "features" ] @@ -631,78 +535,6 @@ } } }, - "/nanoparticle": { - "get": { - "x-orn-@type": "x-orn:Nanoparticle", - "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle", - "x-orn:method": "Get", - "tags": [ - "nanoparticle" - ], - "description": "Get a list of all nanoparticles", - "parameters": [ - { - "$ref": "#/components/parameters/subjectid" - } - ], - "responses": { - "200": { - "$ref": "#/components/responses/200" - }, - "400": { - "$ref": "#/components/responses/400" - }, - "401": { - "$ref": "#/components/responses/401" - }, - "404": { - "$ref": "#/components/responses/404" - }, - "500": { - "$ref": "#/components/responses/500" - } - } - } - }, - "/nanoparticle/{id}": { - "get": { - "x-orn-@type": "x-orn:Nanoparticle", - "x-orn:path": "https://lazar.prod.openrisknet.org/nanoparticle/{id}", - "x-orn:method": "Get", - "tags": [ - "nanoparticle" - ], - "description": "Get nanoparticle representation", - "parameters": [ - { - "$ref": "#/components/parameters/id" - }, - { - "$ref": "#/components/parameters/subjectid" - } - ], - "responses": { - "200": { - "$ref": "#/components/responses/200" - }, - "400": { - "$ref": "#/components/responses/400" - }, - "401": { - "$ref": "#/components/responses/401" - }, - "403": { - "$ref": "#/components/responses/403" - }, - "404": { - "$ref": "#/components/responses/404" - }, - "500": { - "$ref": "#/components/responses/500" - } - } - } - }, "/model": { "get": { "x-orn-@type": "x-orn:Model", @@ -778,7 +610,7 @@ "tags": [ "model" ], - "description": "Predict a compound or a nanoparticle. Also a comma seperated list is allowed.", + "description": "Predict a single compound or upload a CSV file for batch prediction. Use multipart/form-data to upload a file.", "parameters": [ { "$ref": "#/components/parameters/id" @@ -788,8 +620,8 @@ } ], "responses": { - "200": { - "$ref": "#/components/responses/200" + "202": { + "$ref": "#/components/responses/202" }, "400": { "$ref": "#/components/responses/400" @@ -805,7 +637,7 @@ } }, "requestBody": { - "description": "SMILES identifier or Nanoparticle URI or comma separated\nlist of SMILES identifiers or Nanoparticle URI\n", + "description": "SMILES identifier or CSV file with SMILES identifiers\n", "required": true, "content": { "application/x-www-form-urlencoded": { @@ -813,6 +645,12 @@ "schema": { "$ref": "#/components/schemas/postmodel" } + }, + "multipart/form-data": { + "x-orn:schema": "multipart/form-data", + "schema": { + "$ref": "#/components/schemas/postbatch" + } } } } @@ -928,7 +766,7 @@ "tags": [ "substance" ], - "description": "Get substance representation", + "description": "Get substance representation by ID", "parameters": [ { "$ref": "#/components/parameters/id" @@ -1079,14 +917,6 @@ "name": "api", "description": "Swagger API representation in JSON" }, - { - "name": "algorithm", - "description": "Algorithm" - }, - { - "name": "authentication", - "description": "minimal Authentication service" - }, { "name": "compound", "description": "Compound" @@ -1111,10 +941,6 @@ "name": "model", "description": "Lazar Model Service" }, - { - "name": "nanoparticle", - "description": "Nanoparticle" - }, { "name": "report", "description": "QMRF Reporting" @@ -1154,29 +980,6 @@ "example": "Openbabel.MW,Openbabel.atoms" } } - }, - "postauth": { - "type": "object", - "properties": { - "username": { - "x-orn:property": "username", - "type": "string" - }, - "password": { - "x-orn:property": "password", - "type": "string", - "format": "password" - } - } - }, - "postlogout": { - "type": "object", - "properties": { - "subjectid": { - "x-orn:property": "subjectid", - "type": "string" - } - } } }, "parameters": { @@ -1230,20 +1033,33 @@ "schema": { "type": "string" } - }, - "subjectidRequired": { - "in": "header", - "name": "subjectid", - "description": "authorization token", - "required": true, - "schema": { - "type": "string" - } } }, "responses": { "200": { "description": "OK", + "content": { + "application/json": { + "x-orn:returns": "application/json", + "schema": { + "type": "object" + } + } + } + }, + "201": { + "description": "Created", + "content": { + "application/json": { + "x-orn:returns": "application/json", + "schema": { + "type": "object" + } + } + } + }, + "202": { + "description": "Accepted", "content": { "application/json": { "x-orn:returns": "application/json", @@ -1276,4 +1092,4 @@ } } } -} \ No newline at end of file +} -- cgit v1.2.3 From 02860ae699b062f7b3a32e8f7fcec3e2607e5451 Mon Sep 17 00:00:00 2001 From: gebele Date: Tue, 4 Dec 2018 09:21:16 +0000 Subject: remove batch from API --- api/api.json | 10 ++-------- 1 file changed, 2 insertions(+), 8 deletions(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index c9e1219..faeacb0 100644 --- a/api/api.json +++ b/api/api.json @@ -610,7 +610,7 @@ "tags": [ "model" ], - "description": "Predict a single compound or upload a CSV file for batch prediction. Use multipart/form-data to upload a file.", + "description": "Predict a compound.", "parameters": [ { "$ref": "#/components/parameters/id" @@ -637,7 +637,7 @@ } }, "requestBody": { - "description": "SMILES identifier or CSV file with SMILES identifiers\n", + "description": "SMILES identifier.\n", "required": true, "content": { "application/x-www-form-urlencoded": { @@ -645,12 +645,6 @@ "schema": { "$ref": "#/components/schemas/postmodel" } - }, - "multipart/form-data": { - "x-orn:schema": "multipart/form-data", - "schema": { - "$ref": "#/components/schemas/postbatch" - } } } } -- cgit v1.2.3 From 750e91ae181c06c2f9d067d540d2d336274049b0 Mon Sep 17 00:00:00 2001 From: gebele Date: Tue, 4 Dec 2018 11:40:46 +0000 Subject: added descriptors list to API --- api/api.json | 349 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 349 insertions(+) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index faeacb0..00411f5 100644 --- a/api/api.json +++ b/api/api.json @@ -56,6 +56,355 @@ "x-orn-@type": "x-orn:Descriptor", "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", "x-orn:method": "Get", + "x-orn:returns": { + "Openbabel.HBA1": "Number of Hydrogen Bond Acceptors 1 (JoelLib)", + "Openbabel.HBA2": "Number of Hydrogen Bond Acceptors 2 (JoelLib)", + "Openbabel.HBD": "Number of Hydrogen Bond Donors (JoelLib)", + "Openbabel.MP": "Melting point", + "Openbabel.MR": "molar refractivity", + "Openbabel.MW": "Molecular Weight filter", + "Openbabel.TPSA": "topological polar surface area", + "Openbabel.abonds": "Number of aromatic bonds", + "Openbabel.atoms": "Number of atoms", + "Openbabel.bonds": "Number of bonds", + "Openbabel.dbonds": "Number of double bonds", + "Openbabel.logP": "octanol/water partition coefficient", + "Openbabel.nF": "Number of Fluorine Atoms", + "Openbabel.rotors": "Rotatable bonds filter", + "Openbabel.sbonds": "Number of single bonds", + "Openbabel.tbonds": "Number of triple bonds", + "Cdk.SmallRing.nSmallRings": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nAromRings": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRingBlocks": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nAromBlocks": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRings3": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRings4": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRings5": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRings6": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRings7": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRings8": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.SmallRing.nRings9": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", + "Cdk.FractionalPSA.tpsaEfficiency": "Polar surface area expressed as a ratio to molecular size. Calculates tpsaEfficiency, which is to TPSADescriptor/ molecular weight, in units of square Angstroms per Dalton.", + "Cdk.ZagrebIndex.Zagreb": "The sum of the squared atom degrees of all heavy atoms.", + "Cdk.XLogP.XLogP": "Prediction of logP based on the atom-type method called XLogP.", + "Cdk.WienerNumbers.WPATH": "This class calculates Wiener path number and Wiener polarity number.", + "Cdk.WienerNumbers.WPOL": "This class calculates Wiener path number and Wiener polarity number.", + "Cdk.WHIM.Wlambda1.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Wlambda2.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Wlambda3.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Wnu1.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Wnu2.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Wgamma1.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Wgamma2.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Wgamma3.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Weta1.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Weta2.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.Weta3.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.WT.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.WA.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.WV.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.WK.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.WG.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WHIM.WD.unity": "Holistic descriptors described by Todeschini et al .", + "Cdk.WeightedPath.WTPT-1": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", + "Cdk.WeightedPath.WTPT-2": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", + "Cdk.WeightedPath.WTPT-3": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", + "Cdk.WeightedPath.WTPT-4": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", + "Cdk.WeightedPath.WTPT-5": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", + "Cdk.Weight.MW": "Descriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular Weight", + "Cdk.VAdjMa.VAdjMat": "Descriptor that calculates the vertex adjacency information of a molecule.", + "Cdk.VABC.VABC": "Describes the volume of a molecule.", + "Cdk.TPSA.TopoPSA": "Calculation of topological polar surface area based on fragment contributions .", + "Cdk.RuleOfFive.LipinskiFailures": "This Class contains a method that returns the number failures of the Lipinski's Rule Of Five.", + "Cdk.RotatableBondsCount.nRotB": "Descriptor that calculates the number of nonrotatable bonds on a molecule.", + "Cdk.PetitjeanShapeIndex.topoShape": "The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.", + "Cdk.PetitjeanShapeIndex.geomShape": "The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.", + "Cdk.PetitjeanNumber.PetitjeanNumber": "Descriptor that calculates the Petitjean Number of a molecule.", + "Cdk.MomentOfInertia.MOMI-X": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", + "Cdk.MomentOfInertia.MOMI-Y": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", + "Cdk.MomentOfInertia.MOMI-Z": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", + "Cdk.MomentOfInertia.MOMI-XY": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", + "Cdk.MomentOfInertia.MOMI-XZ": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", + "Cdk.MomentOfInertia.MOMI-YZ": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", + "Cdk.MomentOfInertia.MOMI-R": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", + "Cdk.MDE.MDEC-11": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-12": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-13": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-14": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-22": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-23": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-24": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-33": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-34": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEC-44": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEO-11": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEO-12": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEO-22": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEN-11": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEN-12": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEN-13": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEN-22": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEN-23": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MDE.MDEN-33": "Evaluate molecular distance edge descriptors for C, N and O", + "Cdk.MannholdLogP.MLogP": "Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms .", + "Cdk.LongestAliphaticChain.nAtomLAC": "Returns the number of atoms in the longest aliphatic chain", + "Cdk.LengthOverBreadth.LOBMAX": "Calculates the ratio of length to breadth.", + "Cdk.LengthOverBreadth.LOBMIN": "Calculates the ratio of length to breadth.", + "Cdk.LargestPiSystem.nAtomP": "Returns the number of atoms in the largest pi chain", + "Cdk.LargestChain.nAtomLC": "Returns the number of atoms in the largest chain", + "Cdk.KierHallSmarts.khs.sLi": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssBe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssBe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssBH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssB": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssB": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sCH3": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dCH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssCH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.tCH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dsCH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aaCH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssCH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ddC": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.tsC": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dssC": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aasC": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aaaC": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssC": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sNH3": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sNH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssNH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dNH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssNH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aaNH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.tN": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssNH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dsN": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aaN": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssN": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ddsN": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aasN": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssN": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sOH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dO": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssO": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aaO": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sF": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sSiH3": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssSiH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssSiH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssSi": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sPH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssPH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssP": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dsssP": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssssP": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sSH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dS": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssS": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aaS": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dssS": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ddssS": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sCl": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sGeH3": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssGeH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssGeH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssGe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sAsH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssAsH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssAs": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssdAs": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssssAs": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sSeH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dSe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssSe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.aaSe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.dssSe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ddssSe": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sBr": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sSnH3": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssSnH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssSnH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssSn": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sI": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sPbH3": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssPbH2": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.sssPbH": "Counts the number of occurrences of the E-state fragments", + "Cdk.KierHallSmarts.khs.ssssPb": "Counts the number of occurrences of the E-state fragments", + "Cdk.KappaShapeIndices.Kier1": "Descriptor that calculates Kier and Hall kappa molecular shape indices.", + "Cdk.KappaShapeIndices.Kier2": "Descriptor that calculates Kier and Hall kappa molecular shape indices.", + "Cdk.KappaShapeIndices.Kier3": "Descriptor that calculates Kier and Hall kappa molecular shape indices.", + "Cdk.HybridizationRatio.HybRatio": "Characterizes molecular complexity in terms of carbon hybridization states.", + "Cdk.HBondDonorCount.nHBDon": "Descriptor that calculates the number of hydrogen bond donors.", + "Cdk.HBondAcceptorCount.nHBAcc": "Descriptor that calculates the number of hydrogen bond acceptors.", + "Cdk.GravitationalIndex.GRAV-1": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAV-2": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAV-3": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAVH-1": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAVH-2": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAVH-3": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAV-4": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAV-5": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.GravitationalIndex.GRAV-6": "Descriptor characterizing the mass distribution of the molecule.", + "Cdk.FragmentComplexity.fragC": "Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06}", + "Cdk.FMF.FMF": "Descriptor characterizing molecular complexity in terms of its Murcko framework", + "Cdk.EccentricConnectivityIndex.ECCEN": "A topological descriptor combining distance and adjacency information.", + "Cdk.CPSA.PPSA-1": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.PPSA-2": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.PPSA-3": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.PNSA-1": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.PNSA-2": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.PNSA-3": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.DPSA-1": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.DPSA-2": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.DPSA-3": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.FPSA-1": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.FPSA-2": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.FPSA-3": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.FNSA-1": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.FNSA-2": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.FNSA-3": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.WPSA-1": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.WPSA-2": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.WPSA-3": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.WNSA-1": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.WNSA-2": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.WNSA-3": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.RPCG": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.RNCG": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.RPCS": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.RNCS": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.THSA": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.TPSA": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.RHSA": "A variety of descriptors combining surface area and partial charge information", + "Cdk.CPSA.RPSA": "A variety of descriptors combining surface area and partial charge information", + "Cdk.ChiPath.SP-0": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.SP-1": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.SP-2": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.SP-3": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.SP-4": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.SP-5": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.SP-6": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.SP-7": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-0": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-1": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-2": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-3": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-4": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-5": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-6": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPath.VP-7": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", + "Cdk.ChiPathCluster.SPC-4": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", + "Cdk.ChiPathCluster.SPC-5": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", + "Cdk.ChiPathCluster.SPC-6": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", + "Cdk.ChiPathCluster.VPC-4": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", + "Cdk.ChiPathCluster.VPC-5": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", + "Cdk.ChiPathCluster.VPC-6": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", + "Cdk.ChiCluster.SC-3": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiCluster.SC-4": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiCluster.SC-5": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiCluster.SC-6": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiCluster.VC-3": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiCluster.VC-4": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiCluster.VC-5": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiCluster.VC-6": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", + "Cdk.ChiChain.SCH-3": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.SCH-4": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.SCH-5": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.SCH-6": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.SCH-7": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.VCH-3": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.VCH-4": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.VCH-5": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.VCH-6": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.ChiChain.VCH-7": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", + "Cdk.CarbonTypes.C1SP1": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C2SP1": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C1SP2": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C2SP2": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C3SP2": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C1SP3": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C2SP3": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C3SP3": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.CarbonTypes.C4SP3": "Characterizes the carbon connectivity in terms of hybridization", + "Cdk.BPol.bpol": "Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).", + "Cdk.BondCount.nB": "Descriptor based on the number of bonds of a certain bond order.", + "Cdk.BCUT.BCUTw-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", + "Cdk.BCUT.BCUTw-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", + "Cdk.BCUT.BCUTc-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", + "Cdk.BCUT.BCUTc-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", + "Cdk.BCUT.BCUTp-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", + "Cdk.BCUT.BCUTp-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", + "Cdk.BasicGroupCount.nBase": "Returns the number of basic groups.", + "Cdk.AutocorrelationPolarizability.ATSp1": "The Moreau-Broto autocorrelation descriptors using polarizability", + "Cdk.AutocorrelationPolarizability.ATSp2": "The Moreau-Broto autocorrelation descriptors using polarizability", + "Cdk.AutocorrelationPolarizability.ATSp3": "The Moreau-Broto autocorrelation descriptors using polarizability", + "Cdk.AutocorrelationPolarizability.ATSp4": "The Moreau-Broto autocorrelation descriptors using polarizability", + "Cdk.AutocorrelationPolarizability.ATSp5": "The Moreau-Broto autocorrelation descriptors using polarizability", + "Cdk.AutocorrelationMass.ATSm1": "The Moreau-Broto autocorrelation descriptors using atomic weight", + "Cdk.AutocorrelationMass.ATSm2": "The Moreau-Broto autocorrelation descriptors using atomic weight", + "Cdk.AutocorrelationMass.ATSm3": "The Moreau-Broto autocorrelation descriptors using atomic weight", + "Cdk.AutocorrelationMass.ATSm4": "The Moreau-Broto autocorrelation descriptors using atomic weight", + "Cdk.AutocorrelationMass.ATSm5": "The Moreau-Broto autocorrelation descriptors using atomic weight", + "Cdk.AutocorrelationCharge.ATSc1": "The Moreau-Broto autocorrelation descriptors using partial charges", + "Cdk.AutocorrelationCharge.ATSc2": "The Moreau-Broto autocorrelation descriptors using partial charges", + "Cdk.AutocorrelationCharge.ATSc3": "The Moreau-Broto autocorrelation descriptors using partial charges", + "Cdk.AutocorrelationCharge.ATSc4": "The Moreau-Broto autocorrelation descriptors using partial charges", + "Cdk.AutocorrelationCharge.ATSc5": "The Moreau-Broto autocorrelation descriptors using partial charges", + "Cdk.AtomCount.nAtom": "Descriptor based on the number of atoms of a certain element type.", + "Cdk.AromaticBondsCount.nAromBond": "Descriptor based on the number of aromatic bonds of a molecule.", + "Cdk.AromaticAtomsCount.naAromAtom": "Descriptor based on the number of aromatic atoms of a molecule.", + "Cdk.APol.apol": "Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens).", + "Cdk.ALOGP.ALogP": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and", + "Cdk.ALOGP.ALogp2": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and", + "Cdk.ALOGP.AMR": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and", + "Cdk.AcidicGroupCount.nAcid": "Returns the number of acidic groups.", + "Joelib.FractionRotatableBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.GeometricalDiameter": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.GeometricalRadius": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.GeometricalShapeCoefficient": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.GraphShapeCoefficient": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.KierShape1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.KierShape2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.KierShape3": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.LogP": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.MolarRefractivity": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.MolecularWeight": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.PolarSurfaceArea": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.RotatableBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.TopologicalDiameter": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.TopologicalRadius": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.ZagrebIndex1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.AcidicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.AliphaticOHGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.AromaticBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.AromaticOHGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.BasicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.HBA1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.HBA2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.HBD1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.HBD2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.HeavyBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.HeteroCycles": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.HydrophobicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NO2Groups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfAtoms": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfB": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfBr": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfC": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfCl": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfF": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfHal": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfI": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfN": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfO": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfP": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.NumberOfS": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.OSOGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.SO2Groups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", + "Joelib.count.SOGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details." + }, "tags": [ "compound", "descriptor" -- cgit v1.2.3 From 741701df8ff0861b3607a30e9aaf8b8a0c303cdf Mon Sep 17 00:00:00 2001 From: gebele Date: Thu, 13 Jun 2019 15:28:59 +0000 Subject: update with API --- api/api.json | 496 ++++------------------------------------------------------- 1 file changed, 29 insertions(+), 467 deletions(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index 00411f5..38b9a90 100644 --- a/api/api.json +++ b/api/api.json @@ -1,16 +1,8 @@ { "openapi": "3.0.0", - "x-orn-@id": "https://lazar.prod.openrisknet.org", - "x-orn-@type": "x-orn:Service", - "x-orn-@context": { - "@vocab": "http://openrisknet.org/schema#", - "x-orn": "http://openrisknet.org/schema#", - "x-orn-@id": "@id", - "x-orn-@type": "@type" - }, "servers": [ { - "url": "https://lazar.prod.openrisknet.org/" + "url": "https://lazar.in-silico.ch" } ], "info": { @@ -32,7 +24,7 @@ "url": "https://github.com/OpenRiskNet/home/blob/master/openshift/deployments/lazar/README.md" }, "paths": { - "/api/api.json": { + "/api": { "get": { "tags": [ "api" @@ -51,360 +43,8 @@ } } }, - "/compound/descriptor": { + "/api/compound/descriptor": { "get": { - "x-orn-@type": "x-orn:Descriptor", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", - "x-orn:method": "Get", - "x-orn:returns": { - "Openbabel.HBA1": "Number of Hydrogen Bond Acceptors 1 (JoelLib)", - "Openbabel.HBA2": "Number of Hydrogen Bond Acceptors 2 (JoelLib)", - "Openbabel.HBD": "Number of Hydrogen Bond Donors (JoelLib)", - "Openbabel.MP": "Melting point", - "Openbabel.MR": "molar refractivity", - "Openbabel.MW": "Molecular Weight filter", - "Openbabel.TPSA": "topological polar surface area", - "Openbabel.abonds": "Number of aromatic bonds", - "Openbabel.atoms": "Number of atoms", - "Openbabel.bonds": "Number of bonds", - "Openbabel.dbonds": "Number of double bonds", - "Openbabel.logP": "octanol/water partition coefficient", - "Openbabel.nF": "Number of Fluorine Atoms", - "Openbabel.rotors": "Rotatable bonds filter", - "Openbabel.sbonds": "Number of single bonds", - "Openbabel.tbonds": "Number of triple bonds", - "Cdk.SmallRing.nSmallRings": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nAromRings": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRingBlocks": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nAromBlocks": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRings3": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRings4": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRings5": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRings6": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRings7": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRings8": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.SmallRing.nRings9": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.", - "Cdk.FractionalPSA.tpsaEfficiency": "Polar surface area expressed as a ratio to molecular size. Calculates tpsaEfficiency, which is to TPSADescriptor/ molecular weight, in units of square Angstroms per Dalton.", - "Cdk.ZagrebIndex.Zagreb": "The sum of the squared atom degrees of all heavy atoms.", - "Cdk.XLogP.XLogP": "Prediction of logP based on the atom-type method called XLogP.", - "Cdk.WienerNumbers.WPATH": "This class calculates Wiener path number and Wiener polarity number.", - "Cdk.WienerNumbers.WPOL": "This class calculates Wiener path number and Wiener polarity number.", - "Cdk.WHIM.Wlambda1.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Wlambda2.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Wlambda3.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Wnu1.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Wnu2.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Wgamma1.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Wgamma2.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Wgamma3.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Weta1.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Weta2.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.Weta3.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.WT.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.WA.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.WV.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.WK.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.WG.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WHIM.WD.unity": "Holistic descriptors described by Todeschini et al .", - "Cdk.WeightedPath.WTPT-1": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", - "Cdk.WeightedPath.WTPT-2": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", - "Cdk.WeightedPath.WTPT-3": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", - "Cdk.WeightedPath.WTPT-4": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", - "Cdk.WeightedPath.WTPT-5": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.", - "Cdk.Weight.MW": "Descriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular Weight", - "Cdk.VAdjMa.VAdjMat": "Descriptor that calculates the vertex adjacency information of a molecule.", - "Cdk.VABC.VABC": "Describes the volume of a molecule.", - "Cdk.TPSA.TopoPSA": "Calculation of topological polar surface area based on fragment contributions .", - "Cdk.RuleOfFive.LipinskiFailures": "This Class contains a method that returns the number failures of the Lipinski's Rule Of Five.", - "Cdk.RotatableBondsCount.nRotB": "Descriptor that calculates the number of nonrotatable bonds on a molecule.", - "Cdk.PetitjeanShapeIndex.topoShape": "The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.", - "Cdk.PetitjeanShapeIndex.geomShape": "The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.", - "Cdk.PetitjeanNumber.PetitjeanNumber": "Descriptor that calculates the Petitjean Number of a molecule.", - "Cdk.MomentOfInertia.MOMI-X": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", - "Cdk.MomentOfInertia.MOMI-Y": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", - "Cdk.MomentOfInertia.MOMI-Z": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", - "Cdk.MomentOfInertia.MOMI-XY": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", - "Cdk.MomentOfInertia.MOMI-XZ": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", - "Cdk.MomentOfInertia.MOMI-YZ": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", - "Cdk.MomentOfInertia.MOMI-R": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.", - "Cdk.MDE.MDEC-11": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-12": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-13": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-14": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-22": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-23": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-24": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-33": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-34": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEC-44": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEO-11": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEO-12": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEO-22": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEN-11": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEN-12": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEN-13": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEN-22": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEN-23": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MDE.MDEN-33": "Evaluate molecular distance edge descriptors for C, N and O", - "Cdk.MannholdLogP.MLogP": "Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms .", - "Cdk.LongestAliphaticChain.nAtomLAC": "Returns the number of atoms in the longest aliphatic chain", - "Cdk.LengthOverBreadth.LOBMAX": "Calculates the ratio of length to breadth.", - "Cdk.LengthOverBreadth.LOBMIN": "Calculates the ratio of length to breadth.", - "Cdk.LargestPiSystem.nAtomP": "Returns the number of atoms in the largest pi chain", - "Cdk.LargestChain.nAtomLC": "Returns the number of atoms in the largest chain", - "Cdk.KierHallSmarts.khs.sLi": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssBe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssBe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssBH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssB": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssB": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sCH3": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dCH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssCH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.tCH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dsCH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aaCH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssCH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ddC": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.tsC": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dssC": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aasC": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aaaC": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssC": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sNH3": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sNH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssNH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dNH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssNH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aaNH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.tN": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssNH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dsN": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aaN": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssN": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ddsN": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aasN": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssN": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sOH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dO": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssO": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aaO": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sF": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sSiH3": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssSiH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssSiH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssSi": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sPH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssPH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssP": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dsssP": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssssP": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sSH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dS": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssS": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aaS": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dssS": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ddssS": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sCl": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sGeH3": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssGeH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssGeH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssGe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sAsH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssAsH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssAs": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssdAs": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssssAs": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sSeH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dSe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssSe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.aaSe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.dssSe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ddssSe": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sBr": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sSnH3": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssSnH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssSnH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssSn": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sI": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sPbH3": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssPbH2": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.sssPbH": "Counts the number of occurrences of the E-state fragments", - "Cdk.KierHallSmarts.khs.ssssPb": "Counts the number of occurrences of the E-state fragments", - "Cdk.KappaShapeIndices.Kier1": "Descriptor that calculates Kier and Hall kappa molecular shape indices.", - "Cdk.KappaShapeIndices.Kier2": "Descriptor that calculates Kier and Hall kappa molecular shape indices.", - "Cdk.KappaShapeIndices.Kier3": "Descriptor that calculates Kier and Hall kappa molecular shape indices.", - "Cdk.HybridizationRatio.HybRatio": "Characterizes molecular complexity in terms of carbon hybridization states.", - "Cdk.HBondDonorCount.nHBDon": "Descriptor that calculates the number of hydrogen bond donors.", - "Cdk.HBondAcceptorCount.nHBAcc": "Descriptor that calculates the number of hydrogen bond acceptors.", - "Cdk.GravitationalIndex.GRAV-1": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAV-2": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAV-3": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAVH-1": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAVH-2": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAVH-3": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAV-4": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAV-5": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.GravitationalIndex.GRAV-6": "Descriptor characterizing the mass distribution of the molecule.", - "Cdk.FragmentComplexity.fragC": "Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06}", - "Cdk.FMF.FMF": "Descriptor characterizing molecular complexity in terms of its Murcko framework", - "Cdk.EccentricConnectivityIndex.ECCEN": "A topological descriptor combining distance and adjacency information.", - "Cdk.CPSA.PPSA-1": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.PPSA-2": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.PPSA-3": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.PNSA-1": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.PNSA-2": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.PNSA-3": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.DPSA-1": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.DPSA-2": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.DPSA-3": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.FPSA-1": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.FPSA-2": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.FPSA-3": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.FNSA-1": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.FNSA-2": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.FNSA-3": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.WPSA-1": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.WPSA-2": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.WPSA-3": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.WNSA-1": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.WNSA-2": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.WNSA-3": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.RPCG": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.RNCG": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.RPCS": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.RNCS": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.THSA": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.TPSA": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.RHSA": "A variety of descriptors combining surface area and partial charge information", - "Cdk.CPSA.RPSA": "A variety of descriptors combining surface area and partial charge information", - "Cdk.ChiPath.SP-0": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.SP-1": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.SP-2": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.SP-3": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.SP-4": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.SP-5": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.SP-6": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.SP-7": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-0": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-1": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-2": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-3": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-4": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-5": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-6": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPath.VP-7": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7", - "Cdk.ChiPathCluster.SPC-4": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", - "Cdk.ChiPathCluster.SPC-5": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", - "Cdk.ChiPathCluster.SPC-6": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", - "Cdk.ChiPathCluster.VPC-4": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", - "Cdk.ChiPathCluster.VPC-5": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", - "Cdk.ChiPathCluster.VPC-6": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6", - "Cdk.ChiCluster.SC-3": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiCluster.SC-4": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiCluster.SC-5": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiCluster.SC-6": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiCluster.VC-3": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiCluster.VC-4": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiCluster.VC-5": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiCluster.VC-6": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7", - "Cdk.ChiChain.SCH-3": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.SCH-4": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.SCH-5": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.SCH-6": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.SCH-7": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.VCH-3": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.VCH-4": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.VCH-5": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.VCH-6": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.ChiChain.VCH-7": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6", - "Cdk.CarbonTypes.C1SP1": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C2SP1": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C1SP2": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C2SP2": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C3SP2": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C1SP3": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C2SP3": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C3SP3": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.CarbonTypes.C4SP3": "Characterizes the carbon connectivity in terms of hybridization", - "Cdk.BPol.bpol": "Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).", - "Cdk.BondCount.nB": "Descriptor based on the number of bonds of a certain bond order.", - "Cdk.BCUT.BCUTw-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", - "Cdk.BCUT.BCUTw-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", - "Cdk.BCUT.BCUTc-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", - "Cdk.BCUT.BCUTc-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", - "Cdk.BCUT.BCUTp-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", - "Cdk.BCUT.BCUTp-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .", - "Cdk.BasicGroupCount.nBase": "Returns the number of basic groups.", - "Cdk.AutocorrelationPolarizability.ATSp1": "The Moreau-Broto autocorrelation descriptors using polarizability", - "Cdk.AutocorrelationPolarizability.ATSp2": "The Moreau-Broto autocorrelation descriptors using polarizability", - "Cdk.AutocorrelationPolarizability.ATSp3": "The Moreau-Broto autocorrelation descriptors using polarizability", - "Cdk.AutocorrelationPolarizability.ATSp4": "The Moreau-Broto autocorrelation descriptors using polarizability", - "Cdk.AutocorrelationPolarizability.ATSp5": "The Moreau-Broto autocorrelation descriptors using polarizability", - "Cdk.AutocorrelationMass.ATSm1": "The Moreau-Broto autocorrelation descriptors using atomic weight", - "Cdk.AutocorrelationMass.ATSm2": "The Moreau-Broto autocorrelation descriptors using atomic weight", - "Cdk.AutocorrelationMass.ATSm3": "The Moreau-Broto autocorrelation descriptors using atomic weight", - "Cdk.AutocorrelationMass.ATSm4": "The Moreau-Broto autocorrelation descriptors using atomic weight", - "Cdk.AutocorrelationMass.ATSm5": "The Moreau-Broto autocorrelation descriptors using atomic weight", - "Cdk.AutocorrelationCharge.ATSc1": "The Moreau-Broto autocorrelation descriptors using partial charges", - "Cdk.AutocorrelationCharge.ATSc2": "The Moreau-Broto autocorrelation descriptors using partial charges", - "Cdk.AutocorrelationCharge.ATSc3": "The Moreau-Broto autocorrelation descriptors using partial charges", - "Cdk.AutocorrelationCharge.ATSc4": "The Moreau-Broto autocorrelation descriptors using partial charges", - "Cdk.AutocorrelationCharge.ATSc5": "The Moreau-Broto autocorrelation descriptors using partial charges", - "Cdk.AtomCount.nAtom": "Descriptor based on the number of atoms of a certain element type.", - "Cdk.AromaticBondsCount.nAromBond": "Descriptor based on the number of aromatic bonds of a molecule.", - "Cdk.AromaticAtomsCount.naAromAtom": "Descriptor based on the number of aromatic atoms of a molecule.", - "Cdk.APol.apol": "Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens).", - "Cdk.ALOGP.ALogP": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and", - "Cdk.ALOGP.ALogp2": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and", - "Cdk.ALOGP.AMR": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and", - "Cdk.AcidicGroupCount.nAcid": "Returns the number of acidic groups.", - "Joelib.FractionRotatableBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.GeometricalDiameter": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.GeometricalRadius": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.GeometricalShapeCoefficient": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.GraphShapeCoefficient": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.KierShape1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.KierShape2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.KierShape3": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.LogP": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.MolarRefractivity": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.MolecularWeight": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.PolarSurfaceArea": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.RotatableBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.TopologicalDiameter": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.TopologicalRadius": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.ZagrebIndex1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.AcidicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.AliphaticOHGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.AromaticBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.AromaticOHGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.BasicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.HBA1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.HBA2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.HBD1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.HBD2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.HeavyBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.HeteroCycles": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.HydrophobicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NO2Groups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfAtoms": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfB": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfBr": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfC": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfCl": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfF": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfHal": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfI": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfN": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfO": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfP": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.NumberOfS": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.OSOGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.SO2Groups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.", - "Joelib.count.SOGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details." - }, "tags": [ "compound", "descriptor" @@ -434,9 +74,6 @@ } }, "post": { - "x-orn-@type": "x-orn:Prediction", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", - "x-orn:method": "Post", "tags": [ "compound", "descriptor" @@ -470,7 +107,6 @@ "required": true, "content": { "application/x-www-form-urlencoded": { - "x-orn:schema": "application/x-www-form-urlencoded", "schema": { "$ref": "#/components/schemas/postdescriptor" } @@ -479,11 +115,8 @@ } } }, - "/compound/descriptor/{descriptor}": { + "/api/compound/descriptor/{descriptor}": { "get": { - "x-orn-@type": "x-orn:Descriptor", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor/{descriptor}", - "x-orn:method": "Get", "tags": [ "compound", "descriptor" @@ -522,11 +155,8 @@ } } }, - "/compound/{InChI}": { + "/api/compound/{InChI}": { "get": { - "x-orn-@type": "x-orn:Compound", - "x-orn:path": "https://lazar.prod.openrisknet.org/compound/{InChI}", - "x-orn:method": "Get", "tags": [ "compound" ], @@ -544,57 +174,43 @@ "description": "OK", "content": { "application/json": { - "x-orn:returns": "application/json", "schema": { - "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "chemical/x-daylight-smiles": { - "x-orn:returns": "chemical/x-daylight-smiles", "schema": { - "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "chemical/x-inchi": { - "x-orn:returns": "chemical/x-inchi", "schema": { - "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "chemical/x-mdl-sdfile": { - "x-orn:returns": "chemical/x-mdl-sdfile", "schema": { - "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "image/png": { - "x-orn:returns": "image/png", "schema": { - "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "image/svg+xml": { - "x-orn:returns": "image/svg+xml", "schema": { - "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "text/plain": { - "x-orn:returns": "text/plain", "schema": { - "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } @@ -610,11 +226,8 @@ } } }, - "/dataset": { + "/api/dataset": { "get": { - "x-orn-@type": "x-orn:Dataset", - "x-orn:path": "https://lazar.prod.openrisknet.org/dataset", - "x-orn:method": "Get", "tags": [ "dataset" ], @@ -643,11 +256,8 @@ } } }, - "/dataset/{id}": { + "/api/dataset/{id}": { "get": { - "x-orn-@type": "x-orn:Dataset", - "x-orn:path": "https://lazar.prod.openrisknet.org/dataset/{id}", - "x-orn:method": "Get", "tags": [ "dataset" ], @@ -665,10 +275,8 @@ "description": "OK", "content": { "text/csv": { - "x-orn:returns": "text/csv" }, "application/csv": { - "x-orn:returns": "text/csv" } } }, @@ -690,11 +298,8 @@ } } }, - "/dataset/{id}/{attribute}": { + "/api/dataset/{id}/{attribute}": { "get": { - "x-orn-@type": "x-orn:Dataset", - "x-orn:path": "https://lazar.prod.openrisknet.org/dataset/{id}/{attribute}", - "x-orn:method": "Get", "tags": [ "dataset" ], @@ -743,11 +348,8 @@ } } }, - "/endpoint": { + "/api/endpoint": { "get": { - "x-orn-@type": "x-orn:Endpoint", - "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", - "x-orn:method": "Get", "tags": [ "endpoint" ], @@ -776,11 +378,8 @@ } } }, - "/endpoint/{endpoint}": { + "/api/endpoint/{endpoint}": { "get": { - "x-orn-@type": "x-orn:Endpoint", - "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", - "x-orn:method": "Get", "tags": [ "endpoint" ], @@ -812,11 +411,8 @@ } } }, - "/feature": { + "/api/feature": { "get": { - "x-orn-@type": "x-orn:Feature", - "x-orn:path": "https://lazar.prod.openrisknet.org/feature", - "x-orn:method": "Get", "tags": [ "feature" ], @@ -845,11 +441,8 @@ } } }, - "/feature/{id}": { + "/api/feature/{id}": { "get": { - "x-orn-@type": "x-orn:Feature", - "x-orn:path": "https://lazar.prod.openrisknet.org/feature/{id}", - "x-orn:method": "Get", "tags": [ "feature" ], @@ -884,11 +477,8 @@ } } }, - "/model": { + "/api/model": { "get": { - "x-orn-@type": "x-orn:Model", - "x-orn:path": "https://lazar.prod.openrisknet.org/model", - "x-orn:method": "Get", "tags": [ "model" ], @@ -917,11 +507,8 @@ } } }, - "/model/{id}": { + "/api/model/{id}": { "get": { - "x-orn-@type": "x-orn:Model", - "x-orn:path": "https://lazar.prod.openrisknet.org/model", - "x-orn:method": "Get", "tags": [ "model" ], @@ -953,9 +540,6 @@ } }, "post": { - "x-orn-@type": "x-orn:Prediction", - "x-orn:path": "https://lazar.prod.openrisknet.org/model/{id}", - "x-orn:method": "Post", "tags": [ "model" ], @@ -990,7 +574,6 @@ "required": true, "content": { "application/x-www-form-urlencoded": { - "x-orn:schema": "application/x-www-form-urlencoded", "schema": { "$ref": "#/components/schemas/postmodel" } @@ -999,11 +582,8 @@ } } }, - "/report": { + "/api/report": { "get": { - "x-orn-@type": "x-orn:Report", - "x-orn:path": "https://lazar.prod.openrisknet.org/report", - "x-orn:method": "Get", "tags": [ "report" ], @@ -1032,11 +612,8 @@ } } }, - "/report/{id}": { + "/api/report/{id}": { "get": { - "x-orn-@type": "x-orn:Report", - "x-orn:path": "https://lazar.prod.openrisknet.org/report/{id}", - "x-orn:method": "Get", "tags": [ "report" ], @@ -1051,7 +628,14 @@ ], "responses": { "200": { - "$ref": "#/components/responses/200" + "description": "OK", + "content": { + "application/xml": { + "schema": { + "type": "object" + } + } + } }, "400": { "$ref": "#/components/responses/400" @@ -1068,11 +652,8 @@ } } }, - "/substance": { + "/api/substance": { "get": { - "x-orn-@type": "x-orn:Substance", - "x-orn:path": "https://lazar.prod.openrisknet.org/substance", - "x-orn:method": "Get", "tags": [ "substance" ], @@ -1101,11 +682,8 @@ } } }, - "/substance/{id}": { + "/api/substance/{id}": { "get": { - "x-orn-@type": "x-orn:Substance", - "x-orn:path": "https://lazar.prod.openrisknet.org/substance/{id}", - "x-orn:method": "Get", "tags": [ "substance" ], @@ -1140,11 +718,8 @@ } } }, - "/validation": { + "/api/validation": { "get": { - "x-orn-@type": "x-orn:Validation", - "x-orn:path": "https://lazar.prod.openrisknet.org/validation", - "x-orn:method": "Get", "tags": [ "validation" ], @@ -1173,11 +748,8 @@ } } }, - "/validation/{validationtype}": { + "/api/validation/{validationtype}": { "get": { - "x-orn-@type": "x-orn:Validation", - "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}", - "x-orn:method": "Get", "tags": [ "validation" ], @@ -1212,11 +784,8 @@ } } }, - "/validation/{validationtype}/{id}": { + "/api/validation/{validationtype}/{id}": { "get": { - "x-orn-@type": "x-orn:Validation", - "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}/{id}", - "x-orn:method": "Get", "tags": [ "validation" ], @@ -1303,7 +872,6 @@ "type": "object", "properties": { "identifier": { - "x-orn:property": "identifier", "type": "string", "example": "O=C1NC(=O)NC=C1" } @@ -1313,12 +881,10 @@ "type": "object", "properties": { "identifier": { - "x-orn:property": "identifier", "type": "string", "example": "O=C1NC(=O)NC=C1" }, "descriptor": { - "x-orn:property": "descriptor", "type": "string", "example": "Openbabel.MW,Openbabel.atoms" } @@ -1383,7 +949,6 @@ "description": "OK", "content": { "application/json": { - "x-orn:returns": "application/json", "schema": { "type": "object" } @@ -1394,7 +959,6 @@ "description": "Created", "content": { "application/json": { - "x-orn:returns": "application/json", "schema": { "type": "object" } @@ -1405,13 +969,11 @@ "description": "Accepted", "content": { "application/json": { - "x-orn:returns": "application/json", "schema": { "type": "object" } }, "text/plain": { - "x-orn:returns": "text/uri-list", "schema": { "type": "object" } -- cgit v1.2.3 From 46910f389c177b391f77bbc904a43be2af00d991 Mon Sep 17 00:00:00 2001 From: gebele Date: Fri, 14 Jun 2019 09:04:41 +0000 Subject: simplify routes --- api/api.json | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index 38b9a90..194b0d8 100644 --- a/api/api.json +++ b/api/api.json @@ -2,7 +2,7 @@ "openapi": "3.0.0", "servers": [ { - "url": "https://lazar.in-silico.ch" + "url": "https://lazar.in-silico.ch/api" } ], "info": { @@ -43,7 +43,7 @@ } } }, - "/api/compound/descriptor": { + "/compound/descriptor": { "get": { "tags": [ "compound", @@ -115,7 +115,7 @@ } } }, - "/api/compound/descriptor/{descriptor}": { + "/compound/descriptor/{descriptor}": { "get": { "tags": [ "compound", @@ -155,7 +155,7 @@ } } }, - "/api/compound/{InChI}": { + "/compound/{InChI}": { "get": { "tags": [ "compound" @@ -226,7 +226,7 @@ } } }, - "/api/dataset": { + "/dataset": { "get": { "tags": [ "dataset" @@ -256,7 +256,7 @@ } } }, - "/api/dataset/{id}": { + "/dataset/{id}": { "get": { "tags": [ "dataset" @@ -298,7 +298,7 @@ } } }, - "/api/dataset/{id}/{attribute}": { + "/dataset/{id}/{attribute}": { "get": { "tags": [ "dataset" @@ -348,7 +348,7 @@ } } }, - "/api/endpoint": { + "/endpoint": { "get": { "tags": [ "endpoint" @@ -378,7 +378,7 @@ } } }, - "/api/endpoint/{endpoint}": { + "/endpoint/{endpoint}": { "get": { "tags": [ "endpoint" @@ -411,7 +411,7 @@ } } }, - "/api/feature": { + "/feature": { "get": { "tags": [ "feature" @@ -441,7 +441,7 @@ } } }, - "/api/feature/{id}": { + "/feature/{id}": { "get": { "tags": [ "feature" @@ -477,7 +477,7 @@ } } }, - "/api/model": { + "/model": { "get": { "tags": [ "model" @@ -507,7 +507,7 @@ } } }, - "/api/model/{id}": { + "/model/{id}": { "get": { "tags": [ "model" @@ -582,7 +582,7 @@ } } }, - "/api/report": { + "/report": { "get": { "tags": [ "report" @@ -612,7 +612,7 @@ } } }, - "/api/report/{id}": { + "/report/{id}": { "get": { "tags": [ "report" @@ -652,7 +652,7 @@ } } }, - "/api/substance": { + "/substance": { "get": { "tags": [ "substance" @@ -682,7 +682,7 @@ } } }, - "/api/substance/{id}": { + "/substance/{id}": { "get": { "tags": [ "substance" @@ -718,7 +718,7 @@ } } }, - "/api/validation": { + "/validation": { "get": { "tags": [ "validation" @@ -748,7 +748,7 @@ } } }, - "/api/validation/{validationtype}": { + "/validation/{validationtype}": { "get": { "tags": [ "validation" @@ -784,7 +784,7 @@ } } }, - "/api/validation/{validationtype}/{id}": { + "/validation/{validationtype}/{id}": { "get": { "tags": [ "validation" -- cgit v1.2.3 From 3869670b3acfb4de982f45ea24af940eccac5474 Mon Sep 17 00:00:00 2001 From: gebele Date: Tue, 18 Jun 2019 12:49:35 +0000 Subject: update routes and mime type and generate server uri for API file --- api/api.json | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'api/api.json') diff --git a/api/api.json b/api/api.json index 194b0d8..6d42127 100644 --- a/api/api.json +++ b/api/api.json @@ -2,7 +2,7 @@ "openapi": "3.0.0", "servers": [ { - "url": "https://lazar.in-silico.ch/api" + "url": "https://SERVER_URI/api" } ], "info": { @@ -24,7 +24,7 @@ "url": "https://github.com/OpenRiskNet/home/blob/master/openshift/deployments/lazar/README.md" }, "paths": { - "/api": { + "/api.json": { "get": { "tags": [ "api" -- cgit v1.2.3