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(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()