Hi Maxim,
Thank you for Pubchemprops!! I am getting a weird error:
from pubchemprops.pubchemprops import get_first_layer_props, get_second_layer_props
chem_id=8285.0
easy_properties = get_first_layer_props(crap[0], ['MolecularFormula', 'MolecularWeight', 'CanonicalSMILES', 'IsomericSMILES', 'InChI', 'InChIKey', 'IUPACName', 'XLogP', 'ExactMass','MonoisotopicMass', 'TPSA', 'Complexity', 'Charge', 'HBondDonorCount', 'HBondAcceptorCount', 'RotatableBondCount', 'HeavyAtomCount', 'IsotopeAtomCount', 'AtomStereoCount', 'DefinedAtomStereoCount', 'UndefinedAtomStereoCount', 'BondStereoCount', 'DefinedBondStereoCount', 'UndefinedBondStereoCount', 'CovalentUnitCount', 'Volume3D', 'XStericQuadrupole3D', 'YStericQuadrupole3D', 'ZStericQuadrupole3D','FeatureCount3D', 'FeatureAcceptorCount3D', 'FeatureDonorCount3D', 'FeatureAnionCount3D', 'FeatureCationCount3D', 'FeatureRingCount3D', 'FeatureHydrophobeCount3D', 'ConformerModelRMSD3D', 'EffectiveRotorCount3D', 'ConformerCount3D', 'Fingerprint2D'])
hard_props = get_second_layer_props(crap[0], ['IUPAC Name', 'InChI', 'InChI Key', 'Canonical SMILES', 'Wikipedia', 'Boiling Point', 'Melting Point', 'Flash Point', 'Solubility', 'Density', 'Vapor Density', 'Vapor Pressure', 'LogP', 'Stability', 'Auto-Ignition', 'Viscosity', 'Heat of Combustion', 'Heat of Vaporization', 'Surface Tension', 'Ionization Potential', 'Dissociation Constants'])
all_props=merge(easy_properties, hard_props)
Results in: HTTPError: HTTP Error 404: PUGREST.NotFound
Any ideas on what I can do? Thank you!!
Hi Maxim,
Thank you for Pubchemprops!! I am getting a weird error:
from pubchemprops.pubchemprops import get_first_layer_props, get_second_layer_props
chem_id=8285.0
easy_properties = get_first_layer_props(crap[0], ['MolecularFormula', 'MolecularWeight', 'CanonicalSMILES', 'IsomericSMILES', 'InChI', 'InChIKey', 'IUPACName', 'XLogP', 'ExactMass','MonoisotopicMass', 'TPSA', 'Complexity', 'Charge', 'HBondDonorCount', 'HBondAcceptorCount', 'RotatableBondCount', 'HeavyAtomCount', 'IsotopeAtomCount', 'AtomStereoCount', 'DefinedAtomStereoCount', 'UndefinedAtomStereoCount', 'BondStereoCount', 'DefinedBondStereoCount', 'UndefinedBondStereoCount', 'CovalentUnitCount', 'Volume3D', 'XStericQuadrupole3D', 'YStericQuadrupole3D', 'ZStericQuadrupole3D','FeatureCount3D', 'FeatureAcceptorCount3D', 'FeatureDonorCount3D', 'FeatureAnionCount3D', 'FeatureCationCount3D', 'FeatureRingCount3D', 'FeatureHydrophobeCount3D', 'ConformerModelRMSD3D', 'EffectiveRotorCount3D', 'ConformerCount3D', 'Fingerprint2D'])
hard_props = get_second_layer_props(crap[0], ['IUPAC Name', 'InChI', 'InChI Key', 'Canonical SMILES', 'Wikipedia', 'Boiling Point', 'Melting Point', 'Flash Point', 'Solubility', 'Density', 'Vapor Density', 'Vapor Pressure', 'LogP', 'Stability', 'Auto-Ignition', 'Viscosity', 'Heat of Combustion', 'Heat of Vaporization', 'Surface Tension', 'Ionization Potential', 'Dissociation Constants'])
all_props=merge(easy_properties, hard_props)
Results in: HTTPError: HTTP Error 404: PUGREST.NotFound
Any ideas on what I can do? Thank you!!