From 6d68a1ca94937a0553f61ebbbbd317dae54ce4e6 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Mon, 12 Nov 2018 17:08:51 +0100 Subject: PubChem classification download --- data/Carcinogenicity-Mouse.json | 1 + 1 file changed, 1 insertion(+) create mode 100644 data/Carcinogenicity-Mouse.json (limited to 'data/Carcinogenicity-Mouse.json') diff --git a/data/Carcinogenicity-Mouse.json b/data/Carcinogenicity-Mouse.json new file mode 100644 index 0000000..31263b1 --- /dev/null +++ b/data/Carcinogenicity-Mouse.json @@ -0,0 +1 @@ +{"species":"Mouse","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1199","qmrf":null,"warnings":["Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]} -- cgit v1.2.3 From 6e23be652ad90c747aaccf15258bdaa4458185a4 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Tue, 13 Nov 2018 14:32:09 +0100 Subject: public dataset download --- data/Carcinogenicity-Mouse.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'data/Carcinogenicity-Mouse.json') diff --git a/data/Carcinogenicity-Mouse.json b/data/Carcinogenicity-Mouse.json index 31263b1..eb68854 100644 --- a/data/Carcinogenicity-Mouse.json +++ b/data/Carcinogenicity-Mouse.json @@ -1 +1 @@ -{"species":"Mouse","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1199","qmrf":null,"warnings":["Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]} +{"species":"Mouse","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]} -- cgit v1.2.3