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Diffstat (limited to 'lib/template/qmrf.xsd')
| -rw-r--r-- | lib/template/qmrf.xsd | 2018 |
1 files changed, 2018 insertions, 0 deletions
diff --git a/lib/template/qmrf.xsd b/lib/template/qmrf.xsd new file mode 100644 index 0000000..4dd8fa1 --- /dev/null +++ b/lib/template/qmrf.xsd @@ -0,0 +1,2018 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!-- QMRF DTD --> +<!-- DOCTYPE QMRF SYSTEM "qmrf.dtd" --> +<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema" elementFormDefault="qualified"> + <xs:element name="QMRF"> + <xs:complexType> + <xs:sequence> + <xs:element ref="QMRF_chapters"/> + <xs:element ref="Catalogs"/> + </xs:sequence> + <xs:attribute name="schema_version" default="1.0"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="1.0"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="version" default="1.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="1.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="(Q)SAR Model Reporting Format"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="(Q)SAR Model Reporting Format"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="author" default="Joint Research Centre, European Commission"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Joint Research Centre, European Commission"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="date" default="July 2007"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="July 2007"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="contact" default="Joint Research Centre, European Commission"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Joint Research Centre, European Commission"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="email" default="JRC-IHCP-COMPUTOX@ec.europa.eu"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="JRC-IHCP-COMPUTOX@ec.europa.eu"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="url" default="http://ihcp.jrc.ec.europa.eu/"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="http://ihcp.jrc.ec.europa.eu/"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <xs:element name="QMRF_chapters"> + <xs:complexType> + <xs:sequence> + <xs:element ref="QSAR_identifier"/> + <xs:element ref="QSAR_General_information"/> + <xs:element ref="QSAR_Endpoint"/> + <xs:element ref="QSAR_Algorithm"/> + <xs:element maxOccurs="unbounded" ref="QSAR_Applicability_domain"/> + <xs:element ref="QSAR_Robustness"/> + <xs:element maxOccurs="unbounded" ref="QSAR_Predictivity"/> + <xs:element ref="QSAR_Interpretation"/> + <xs:element ref="QSAR_Miscelaneous"/> + <xs:element ref="QMRF_Summary"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <!-- Chapter 1 --> + <xs:element name="QSAR_identifier"> + <xs:complexType> + <xs:sequence> + <xs:element ref="QSAR_title"/> + <xs:element ref="QSAR_models"/> + <xs:element ref="QSAR_software"/> + </xs:sequence> + <xs:attribute name="chapter" default="1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="QSAR identifier"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="QSAR identifier"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help"/> + </xs:complexType> + </xs:element> + <xs:element name="QSAR_title"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="1.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="1.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="QSAR identifier (title)"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="QSAR identifier (title)"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <xs:element name="QSAR_models"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="1.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="1.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Other related models"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Other related models"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <xs:element name="QSAR_software"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="1.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="1.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Software coding the model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Software coding the model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Reference to Software_catalog --> + <!-- Chapter 2 --> + <xs:element name="QSAR_General_information"> + <xs:complexType> + <xs:sequence> + <xs:element ref="qmrf_date"/> + <xs:element ref="qmrf_authors"/> + <xs:element ref="qmrf_date_revision"/> + <xs:element ref="qmrf_revision"/> + <xs:element ref="model_authors"/> + <xs:element ref="model_date"/> + <xs:element ref="references"/> + <xs:element ref="info_availability"/> + <xs:element ref="related_models"/> + </xs:sequence> + <xs:attribute name="chapter" default="2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="General information"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="General information"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 2.1 Date of QMRF --> + <xs:element name="qmrf_date"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="2.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Date of QMRF"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Date of QMRF"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 2.2. QMRF authors --> + <xs:element name="qmrf_authors"> + <xs:complexType> + <xs:sequence> + <xs:element maxOccurs="unbounded" ref="author_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="2.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="QMRF author(s) and contact details"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="QMRF author(s) and contact details"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 2.3 Date of QMRF update --> + <xs:element name="qmrf_date_revision"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="2.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Date of QMRF update(s)"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Date of QMRF update(s)"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 2.4 QMRF update(s) --> + <xs:element name="qmrf_revision"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="2.4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="QMRF update(s)"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="QMRF update(s)"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Model developers --> + <xs:element name="model_authors"> + <xs:complexType> + <xs:sequence> + <xs:element maxOccurs="unbounded" ref="author_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="2.5"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.5"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Model developer(s) and contact details"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Model developer(s) and contact details"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Date of model development --> + <xs:element name="model_date"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="2.6"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.6"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Date of model development and/or publication"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Date of model development and/or publication"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 2.7 Reference(s) to main scientific papers and/or software package --> + <xs:element name="references"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="publication_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="2.7"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.7"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Reference(s) to main scientific papers and/or software package"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Reference(s) to main scientific papers and/or software package"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 2.8 Availability of information about the model --> + <xs:element name="info_availability"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="2.8"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.8"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Availability of information about the model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Availability of information about the model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 2.9 Availability of another QMRF for exactly the same model --> + <xs:element name="related_models"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="2.9"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="2.9"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Availability of another QMRF for exactly the same model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Availability of another QMRF for exactly the same model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Chapter 3 --> + <xs:element name="QSAR_Endpoint"> + <xs:complexType> + <xs:sequence> + <xs:element ref="model_species"/> + <xs:element ref="model_endpoint"/> + <xs:element ref="endpoint_comments"/> + <xs:element ref="endpoint_units"/> + <xs:element ref="endpoint_variable"/> + <xs:element ref="endpoint_protocol"/> + <xs:element ref="endpoint_data_quality"/> + </xs:sequence> + <xs:attribute name="chapter" default="3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Defining the endpoint - OECD Principle 1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Defining the endpoint - OECD Principle 1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Link to species catalog --> + <xs:element name="model_species"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="3.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Species"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Species"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Link to endpoint catalog --> + <xs:element name="model_endpoint"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoint_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="3.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Endpoint"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Endpoint"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- endpoints units --> + <xs:element name="endpoint_comments"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="3.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Comment on endpoint"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Comment on endpoint"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- endpoints units --> + <xs:element name="endpoint_units"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="3.4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3.4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Endpoint units"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Endpoint units"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- dependent variable --> + <xs:element name="endpoint_variable"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="3.5"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3.5"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Dependent variable"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Dependent variable"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Experimental protocol --> + <xs:element name="endpoint_protocol"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="3.6"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3.6"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Experimental protocol"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Experimental protocol"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Endpoint data quality --> + <xs:element name="endpoint_data_quality"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="3.7"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="3.7"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Endpoint data quality and variability"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Endpoint data quality and variability"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Chapter 4 --> + <xs:element name="QSAR_Algorithm"> + <xs:complexType> + <xs:sequence> + <xs:element ref="algorithm_type"/> + <xs:element ref="algorithm_explicit"/> + <xs:element ref="algorithms_descriptors"/> + <xs:element ref="descriptors_selection"/> + <xs:element ref="descriptors_generation"/> + <xs:element ref="descriptors_generation_software"/> + <xs:element ref="descriptors_chemicals_ratio"/> + </xs:sequence> + <xs:attribute name="chapter" default="4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Defining the algorithm - OECD Principle 2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Defining the algorithm - OECD Principle 2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 4.1 Types of model --> + <xs:element name="algorithm_type"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="4.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Type of model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Type of model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 4.2 Explicit algorithm --> + <xs:element name="algorithm_explicit"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithm_ref"/> + <xs:element ref="equation"/> + </xs:sequence> + <xs:attribute name="chapter" default="4.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Explicit algorithm"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Explicit algorithm"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <xs:element name="equation" type="xs:string"/> + <!-- + 4.3 Comments on algorithm - removed in 1.2 + <!ELEMENT algorithm_comments (#PCDATA)> + <!ATTLIST algorithm_comments chapter CDATA #FIXED "4.3" name CDATA #FIXED "Comments on algorithm" help CDATA "" > + --> + <!-- 4.3 Descriptors in model --> + <xs:element name="algorithms_descriptors"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptor_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="4.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Descriptors in the model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Descriptors in the model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 4.4 Descriptor selection --> + <xs:element name="descriptors_selection"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="4.4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4.4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Descriptor selection"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Descriptor selection"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 4.5 Descriptor generator --> + <xs:element name="descriptors_generation"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="4.5"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4.5"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Algorithm and descriptor generation"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Algorithm and descriptor generation"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 4.6 Software name and version for descriptor generation todo - ref to Software catalog --> + <xs:element name="descriptors_generation_software"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="4.6"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4.6"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Software name and version for descriptor generation"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Software name and version for descriptor generation"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + <xs:attribute name="options"/> + </xs:complexType> + </xs:element> + <!-- 4.7 Descriptors/Chemicals ratio --> + <xs:element name="descriptors_chemicals_ratio"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="4.7"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="4.7"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Chemicals/Descriptors ratio"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Chemicals/Descriptors ratio"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Chapter 5 --> + <xs:element name="QSAR_Applicability_domain"> + <xs:complexType> + <xs:sequence> + <xs:element ref="app_domain_description"/> + <xs:element ref="app_domain_method"/> + <xs:element ref="app_domain_software"/> + <xs:element ref="applicability_limits"/> + </xs:sequence> + <xs:attribute name="chapter" default="5"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="5"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Defining the applicability domain - OECD Principle 3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Defining the applicability domain - OECD Principle 3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 5.1 Description of the applicability domain of the model --> + <xs:element name="app_domain_description"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="5.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="5.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Description of the applicability domain of the model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Description of the applicability domain of the model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 5.2 Description of the applicability domain of the model --> + <xs:element name="app_domain_method"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="5.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="5.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Method used to assess the applicability domain"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Method used to assess the applicability domain"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 5.3 Software name and version for applicability domain assessment --> + <xs:element name="app_domain_software"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="5.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="5.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Software name and version for applicability domain assessment"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Software name and version for applicability domain assessment"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 5.4 Description of the applicability domain of the model --> + <xs:element name="applicability_limits"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="5.4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="5.4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Limits of applicability"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Limits of applicability"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Chapter 6 --> + <xs:element name="QSAR_Robustness"> + <xs:complexType> + <xs:sequence> + <xs:element ref="training_set_availability"/> + <xs:element ref="training_set_data"/> + <xs:element ref="training_set_descriptors"/> + <xs:element ref="dependent_var_availability"/> + <xs:element ref="other_info"/> + <xs:element ref="preprocessing"/> + <xs:element ref="goodness_of_fit"/> + <xs:element ref="loo"/> + <xs:element ref="lmo"/> + <xs:element ref="yscrambling"/> + <xs:element ref="bootstrap"/> + <xs:element ref="other_statistics"/> + </xs:sequence> + <xs:attribute name="chapter" default="6"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Internal validation - OECD Principle 4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Internal validation - OECD Principle 4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.1 Availability of the training set --> + <xs:element name="training_set_availability"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="answer" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Availability of the training set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Availability of the training set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.2 Available information for the training set --> + <xs:element name="training_set_data"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Available information for the training set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Available information for the training set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + <xs:attribute name="chemname" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="cas" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="smiles" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="inchi" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="mol" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="formula" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <!-- 6.3 Data for each descriptor variable for the training set --> + <xs:element name="training_set_descriptors"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Data for each descriptor variable for the training set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Data for each descriptor variable for the training set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="answer" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="All"/> + <xs:enumeration value="Some"/> + <xs:enumeration value="No"/> + <xs:enumeration value="Unknown"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.4 Data for the dependent variable for the training set --> + <xs:element name="dependent_var_availability"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Data for the dependent variable for the training set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Data for the dependent variable for the training set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="answer" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="All"/> + <xs:enumeration value="Some"/> + <xs:enumeration value="No"/> + <xs:enumeration value="Unknown"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.5 Other information about the training set --> + <xs:element name="other_info"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.5"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.5"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Other information about the training set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Other information about the training set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.6 Pre-processing of data before modelling --> + <xs:element name="preprocessing"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.6"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.6"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Pre-processing of data before modelling"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Pre-processing of data before modelling"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.7 Statistics for goodness-of-fit --> + <xs:element name="goodness_of_fit"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.7"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.7"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Statistics for goodness-of-fit"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Statistics for goodness-of-fit"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.8 Robustness - Statistics obtained by leave-one-out cross-validation --> + <xs:element name="loo"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.8"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.8"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Robustness - Statistics obtained by leave-one-out cross-validation"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Robustness - Statistics obtained by leave-one-out cross-validation"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.9 Robustness - Statistics obtained by leave-many-out cross-validation --> + <xs:element name="lmo"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.9"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.9"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Robustness - Statistics obtained by leave-many-out cross-validation"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Robustness - Statistics obtained by leave-many-out cross-validation"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.10 Robustness - Statistics obtained by Y-scrambling --> + <xs:element name="yscrambling"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.10"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.10"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Robustness - Statistics obtained by Y-scrambling"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Robustness - Statistics obtained by Y-scrambling"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.11 Robustness - Statistics obtained by bootstrap --> + <xs:element name="bootstrap"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.11"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.11"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Robustness - Statistics obtained by bootstrap"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Robustness - Statistics obtained by bootstrap"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 6.12 Robustness - Statistics obtained by other methods --> + <xs:element name="other_statistics"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="6.12"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="6.12"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Robustness - Statistics obtained by other methods"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Robustness - Statistics obtained by other methods"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Chapter 7 --> + <xs:element name="QSAR_Predictivity"> + <xs:complexType> + <xs:sequence> + <xs:element ref="validation_set_availability"/> + <xs:element ref="validation_set_data"/> + <xs:element ref="validation_set_descriptors"/> + <xs:element ref="validation_dependent_var_availability"/> + <xs:element ref="validation_other_info"/> + <xs:element ref="experimental_design"/> + <xs:element ref="validation_predictivity"/> + <xs:element ref="validation_assessment"/> + <xs:element ref="validation_comments"/> + </xs:sequence> + <xs:attribute name="chapter" default="7"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="External validation - OECD Principle 4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="External validation - OECD Principle 4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.1 Availability of the external validation set --> + <xs:element name="validation_set_availability"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="answer" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Availability of the external validation set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Availability of the external validation set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.2 Available information for the external validation set --> + <xs:element name="validation_set_data"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Available information for the external validation set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Available information for the external validation set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + <xs:attribute name="chemname" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="cas" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="smiles" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="inchi" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="mol" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="formula" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <!-- 7.3 Data for each descriptor variable for the external validation set --> + <xs:element name="validation_set_descriptors"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Data for each descriptor variable for the external validation set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Data for each descriptor variable for the external validation set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="answer" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="All"/> + <xs:enumeration value="Some"/> + <xs:enumeration value="No"/> + <xs:enumeration value="Unknown"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.4 Data for the dependent variable for the external validation set --> + <xs:element name="validation_dependent_var_availability"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Data for the dependent variable for the external validation set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Data for the dependent variable for the external validation set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="answer" use="required"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="All"/> + <xs:enumeration value="Some"/> + <xs:enumeration value="No"/> + <xs:enumeration value="Unknown"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.5 Other information about the external validation set --> + <xs:element name="validation_other_info"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.5"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.5"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Other information about the external validation set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Other information about the external validation set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.6 Experimental design for data splitting --> + <xs:element name="experimental_design"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.6"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.6"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Experimental design of test set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Experimental design of test set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.7 Predictivity - Statistics obtained by external validation --> + <xs:element name="validation_predictivity"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.7"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.7"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Predictivity - Statistics obtained by external validation"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Predictivity - Statistics obtained by external validation"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.8 Predictivity - Assessment of the external validation set --> + <xs:element name="validation_assessment"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.8"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.8"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Predictivity - Assessment of the external validation set"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Predictivity - Assessment of the external validation set"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 7.9 Comments on the external validation of the model --> + <xs:element name="validation_comments"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="7.9"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="7.9"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Comments on the external validation of the model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Comments on the external validation of the model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Chapter 8 --> + <xs:element name="QSAR_Interpretation"> + <xs:complexType> + <xs:sequence> + <xs:element ref="mechanistic_basis"/> + <xs:element ref="mechanistic_basis_comments"/> + <xs:element ref="mechanistic_basis_info"/> + </xs:sequence> + <xs:attribute name="chapter" default="8"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="8"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Providing a mechanistic interpretation - OECD Principle 5"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Providing a mechanistic interpretation - OECD Principle 5"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 8.1 Mechanistic basis of the model: --> + <xs:element name="mechanistic_basis"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="8.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="8.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Mechanistic basis of the model"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Mechanistic basis of the model"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 8.2 A priori or a posteriori mechanistic interpretation --> + <xs:element name="mechanistic_basis_comments"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="8.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="8.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="A priori or a posteriori mechanistic interpretation"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="A priori or a posteriori mechanistic interpretation"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 8.3 Other information about the mechanistic interpretation --> + <xs:element name="mechanistic_basis_info"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="8.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="8.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Other information about the mechanistic interpretation"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Other information about the mechanistic interpretation"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Chapter 9 --> + <xs:element name="QSAR_Miscelaneous"> + <xs:complexType> + <xs:sequence> + <xs:element ref="comments"/> + <xs:element ref="bibliography"/> + <xs:element ref="attachments"/> + </xs:sequence> + <xs:attribute name="chapter" default="9"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="9"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Miscellaneous information"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Miscellaneous information"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 9.1 Comments --> + <xs:element name="comments"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="9.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="9.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Comments"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Comments"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 9.2 Bibliography --> + <xs:element name="bibliography"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="publication_ref"/> + </xs:sequence> + <xs:attribute name="chapter" default="9.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="9.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Bibliography"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Bibliography"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 9.3 Supporting information --> + <!-- added embedded attribute, expecting CDATA in Base64 v1.2 --> + <xs:element name="attachments"> + <xs:complexType> + <xs:sequence> + <xs:element ref="attachment_training_data"/> + <xs:element ref="attachment_validation_data"/> + <xs:element ref="attachment_documents"/> + </xs:sequence> + <xs:attribute name="chapter" default="9.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="9.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Supporting information"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Supporting information"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <xs:element name="attachment_training_data"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="molecules"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="attachment_validation_data"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="molecules"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="attachment_documents"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="document"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="molecules"> + <xs:complexType> + <xs:attribute name="embedded"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="url" use="required"/> + <xs:attribute name="filetype"/> + <xs:attribute name="description"/> + </xs:complexType> + </xs:element> + <!-- http://www.ch.ic.ac.uk/chemime/Chemical MIME types --> + <xs:element name="document"> + <xs:complexType> + <xs:attribute name="embedded"> + <xs:simpleType> + <xs:restriction base="xs:token"> + <xs:enumeration value="Yes"/> + <xs:enumeration value="No"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="url" use="required"/> + <xs:attribute name="filetype"/> + <xs:attribute name="description"/> + </xs:complexType> + </xs:element> + <!-- 10. Summary (ECB Inventory) --> + <xs:element name="QMRF_Summary"> + <xs:complexType> + <xs:sequence> + <xs:element ref="QMRF_number"/> + <xs:element ref="date_publication"/> + <xs:element ref="keywords"/> + <xs:element ref="summary_comments"/> + </xs:sequence> + <xs:attribute name="chapter" default="10"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="10"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Summary (JRC QSAR Model Database)"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Summary (JRC QSAR Model Database)"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- 10.1 QMRF number --> + <xs:element name="QMRF_number"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="10.1"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="10.1"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="QMRF number"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="QMRF number"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <xs:element name="date_publication"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="10.2"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="10.2"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Publication date"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Publication date"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <xs:element name="keywords"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="10.3"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="10.3"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Keywords"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Keywords"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <xs:element name="summary_comments"> + <xs:complexType mixed="true"> + <xs:attribute name="chapter" default="10.4"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="10.4"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="name" default="Comments"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="Comments"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + <xs:attribute name="help" default=""/> + </xs:complexType> + </xs:element> + <!-- Misc repositories --> + <xs:element name="Catalogs"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_catalog"/> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithms_catalog"/> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptors_catalog"/> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoints_catalog"/> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="publications_catalog"/> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="authors_catalog"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <!-- Software catalog --> + <xs:element name="software_catalog"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="software"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="software"> + <xs:complexType> + <xs:attribute name="id" use="required" type="xs:ID"/> + <xs:attribute name="name" use="required"/> + <xs:attribute name="url"/> + <xs:attribute name="number" use="required"/> + <xs:attribute name="description"/> + <xs:attribute name="version"/> + <xs:attribute name="contact"/> + </xs:complexType> + </xs:element> + <xs:element name="software_ref"> + <xs:complexType> + <xs:attribute name="idref" use="required" type="xs:IDREF"/> + <xs:attribute name="catalog" default="software_catalog"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="software_catalog"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <!-- Algorithms catalog --> + <xs:element name="algorithms_catalog"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithm"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="algorithm"> + <xs:complexType> + <xs:attribute name="id" use="required" type="xs:ID"/> + <xs:attribute name="definition" use="required"/> + <xs:attribute name="description" use="required"/> + <xs:attribute name="publication_ref" type="xs:IDREF"/> + </xs:complexType> + </xs:element> + <xs:element name="algorithm_ref"> + <xs:complexType> + <xs:attribute name="idref" use="required" type="xs:IDREF"/> + <xs:attribute name="catalog" default="algorithms_catalog"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="algorithms_catalog"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <!-- Descriptors catalog --> + <xs:element name="descriptors_catalog"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptor"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="descriptor"> + <xs:complexType> + <xs:attribute name="id" use="required" type="xs:ID"/> + <xs:attribute name="name" use="required"/> + <xs:attribute name="units" use="required"/> + <xs:attribute name="description" use="required"/> + <xs:attribute name="publication_ref" type="xs:IDREF"/> + </xs:complexType> + </xs:element> + <xs:element name="descriptor_ref"> + <xs:complexType> + <xs:attribute name="idref" use="required" type="xs:IDREF"/> + <xs:attribute name="catalog" default="descriptors_catalog"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="descriptors_catalog"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <!-- Endpoints catalog --> + <!-- subgroup attribute added version 0.9 --> + <xs:element name="endpoints_catalog"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoint"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="endpoint"> + <xs:complexType> + <xs:attribute name="id" use="required" type="xs:ID"/> + <xs:attribute name="name" use="required"/> + <xs:attribute name="subgroup"/> + <xs:attribute name="group"/> + </xs:complexType> + </xs:element> + <xs:element name="endpoint_ref"> + <xs:complexType> + <xs:attribute name="idref" use="required" type="xs:IDREF"/> + <xs:attribute name="catalog" default="endpoints_catalog"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="endpoints_catalog"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <!-- Authors catalog. Number attribute should be unique, will be used in QMRF number generation --> + <xs:element name="authors_catalog"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="author"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="author"> + <xs:complexType> + <xs:attribute name="id" use="required" type="xs:ID"/> + <xs:attribute name="name" use="required"/> + <xs:attribute name="affiliation"/> + <xs:attribute name="contact"/> + <xs:attribute name="url"/> + <xs:attribute name="email"/> + <xs:attribute name="number" use="required"/> + </xs:complexType> + </xs:element> + <xs:element name="author_ref"> + <xs:complexType> + <xs:attribute name="idref" use="required" type="xs:IDREF"/> + <xs:attribute name="catalog" default="authors_catalog"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="authors_catalog"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> + <!-- Publications catalog --> + <xs:element name="publications_catalog"> + <xs:complexType> + <xs:sequence> + <xs:element minOccurs="0" maxOccurs="unbounded" ref="publication"/> + </xs:sequence> + </xs:complexType> + </xs:element> + <xs:element name="publication"> + <xs:complexType> + <xs:attribute name="id" use="required" type="xs:ID"/> + <xs:attribute name="title" use="required"/> + <xs:attribute name="url"/> + </xs:complexType> + </xs:element> + <xs:element name="publication_ref"> + <xs:complexType> + <xs:attribute name="idref" use="required" type="xs:IDREF"/> + <xs:attribute name="number" default=""/> + <xs:attribute name="catalog" default="publications_catalog"> + <xs:simpleType> + <xs:restriction base="xs:string"> + <xs:enumeration value="publications_catalog"/> + </xs:restriction> + </xs:simpleType> + </xs:attribute> + </xs:complexType> + </xs:element> +</xs:schema> |