def compound_by_ChEMBLID(chembl_id):
chembl_id, format = check_query(chembl_id)
compound = chembldb.query(Molecule).filter_by(chembl_id=chembl_id).one()
result = {
"compound": {
"acdLogd": float(compound.property.acd_logd),
"acdLogp": float(compound.property.acd_logp),
"alogp": float(compound.property.alogp),
"chemblId": chembl_id,
"knownDrug": is_known_drug(compound),
"medChemFriendly": is_med_chem_friendly(compound),
"molecularFormula": compound.structure.molformula,
"molecularWeight": float(compound.property.full_mwt),
"numRo5Violations": compound.property.num_ro5_violations,
"passesRuleOfThree": is_ro3_pass(compound),
"rotatableBonds": compound.property.rtb,
"smiles": compound.structure.canonical_smiles,
"stdInChiKey": compound.structure.standard_inchi_key
}
}
return jsonify(result)
def compound_by_ChEMBLID(chembl_id):
chembl_id, format = check_query(chembl_id)
compound = chembldb.query(Molecule).filter_by(chembl_id=chembl_id).one()
result = {
"compound": {
"acdLogd": float(compound.property.acd_logd),
"acdLogp": float(compound.property.acd_logp),
"alogp": float(compound.property.alogp),
"chemblId": chembl_id,
"knownDrug": is_known_drug(compound),
"medChemFriendly": is_med_chem_friendly(compound),
"molecularFormula": compound.structure.molformula,
"molecularWeight": float(compound.property.full_mwt),
"numRo5Violations": compound.property.num_ro5_violations,
"passesRuleOfThree": is_ro3_pass(compound),
"rotatableBonds": compound.property.rtb,
"smiles": compound.structure.canonical_smiles,
"stdInChiKey": compound.structure.standard_inchi_key
}
}
return jsonify(result)
def setUp(self):
self.target = chembldb.query(CompoundProperty).first()
def setUp(self):
self.target = chembldb.query(ComponentSynonym).filter_by(component_id=7868).first()
def setUp(self):
self.target = chembldb.query(MetabolismRefs).filter_by(
met_id=120).first()
def setUp(self):
self.target = chembldb.query(MoleculeSynonym).filter_by(synonyms="Gleevec").first().molecule.property
def setUp(self):
self.target = chembldb.query(ProteinClassification).first()
def setUp(self):
self.target = chembldb.query(DrugMechanism).first()
def setUp(self):
self.target = chembldb.query(Cell).get(1)
def setUp(self):
self.target = chembldb.query(VariantSequence).filter_by(
variant_id=109).first()
def setUp(self):
self.target_type = chembldb.query(TargetType).first()
def setUp(self):
self.target = chembldb.query(MoleculeSynonym).first()
def setUp(self):
self.target = chembldb.query(Activity).get(31863)
def setUp(self):
self.target = chembldb.query(ChemblId).first()
def setUp(self):
self.target = chembldb.query(Target).get(1)
def setUp(self):
self.target = chembldb.query(BindingSite).filter_by(
site_name="Mu opioid receptor, 7tm_1 domain").first()
def setUp(self):
self.target = chembldb.query(DefinedDailyDose).first()
def setUp(self):
self.target = chembldb.query(CompoundRecord).first()
def setUp(self):
self.target = chembldb.query(Doc).get(10)
def setUp(self):
self.target = chembldb.query(CompoundStructure).first()
def setUp(self):
self.target = chembldb.query(ActivityStdLookup).get(1)
def setUp(self):
self.mol = chembldb.query(Molecule).first()
def setUp(self):
self.target = chembldb.query(AssayParameter).filter_by(
assay_param_id=3710885).first()
def setUp(self):
self.target = chembldb.query(BioComponentSequence).first()
def setUp(self):
self.target = chembldb.query(ActivityProperty).filter_by(ap_id=1).first()
def setUp(self):
self.target = chembldb.query(FracClassification).filter_by(
frac_class_id=470).first()
def setUp(self):
self.target = chembldb.query(Formulation).filter_by(product_id="PRODUCT_017641_001").first()
def setUp(self):
self.target = chembldb.query(PredictedBindingDomain).filter_by(
site_id=1620).first()
def setUp(self):
self.target = chembldb.query(Source).get(3)
def setUp(self):
self.target = chembldb.query(Target).filter_by(
chembl_id="CHEMBL2074").first()
def setUp(self):
self.target = chembldb.query(PredictedBindingDomain).get(1)
def setUp(self):
self.target = chembldb.query(OrganismClass).first()
def setUp(self):
self.target = chembldb.query(ProteinFamilyClassification).filter_by(
protein_class_id=1).first()
def setUp(self):
self.target = chembldb.query(LigandEff).first()
def setUp(self):
self.target = chembldb.query(Assay).get(10)
def setUp(self):
self.target = chembldb.query(RelationshipType).first()
def setUp(self):
self.target = chembldb.query(ResearchStem).first()
def setUp(self):
self.target = chembldb.query(Product).filter_by(trade_name="PAREDRINE").first()
def setUp(self):
self.target = chembldb.query(AssayClassification).filter_by(assay_class_id=1).first()
def setUp(self):
self.target = chembldb.query(BindingSite).get(1)
def setUp(self):
self.target = chembldb.query(HracClassification).filter_by(
hrac_class_id=1).first()
def setUp(self):
self.target = chembldb.query(ComponentDomain).first()
def setUp(self):
self.target = chembldb.query(ConfidenceScore).first()
def setUp(self):
self.mol = chembldb.query(Molecule).filter_by(chembl_id="CHEMBL941").first()
def setUp(self):
self.target = chembldb.query(AssayType).first()
def setUp(self):
self.target = chembldb.query(ActionType).first()
def setUp(self):
self.target = chembldb.query(Version).first()
def setUp(self):
self.target = chembldb.query(ActivitySupp).filter_by(as_id=1).first()
def setUp(self):
self.target = chembldb.query(MechanismRefs).filter_by(
mec_id=100).first()
def setUp(self):
self.target = chembldb.query(IndicationRefs).filter_by(
drugind_id=22612).first()
def setUp(self):
self.target = chembldb.query(StructuralAlertSet).filter_by(
alert_set_id=1).first()
def setUp(self):
self.target = chembldb.query(BioComponentSequence).first()
def setUp(self):
self.target = chembldb.query(ResearchCompany).get(1)
def setUp(self):
self.target = chembldb.query(SiteComponent).get(1)
def setUp(self):
self.target = chembldb.query(TissueDictionary).filter_by(uberon_id="UBERON:0000007").first()
def setUp(self):
self.target = chembldb.query(DefinedDailyDose).filter_by(
atc_code="A01AA01").first()
def setUp(self):
self.target = chembldb.query(LigandEff).first()