Dear Greg
Thank you Adrian Schreyer for his quick answer
now I have the following error on some structures
rdkit.Chem.rdMolDescriptors._CalcMolWt(NoneType)
did not match C++ signature:
_CalcMolWt(RDKit::ROMol mol, bool onlyHeavy=False)
I have written
AvailDescriptors.descDict['MolWt'](mol,onlyHeavy=False) to repair ???
Is it not clear ?
I read other alternative to handle heavy structure
print 'embed: ',i
AllChem.EmbedMolecule(mol)
print 'optimize: ',i
AllChem.UFFOptimizeMolecule(mol)
mols.append(mol)
As example 3 compounds with difficulties why ?
bad molecule Fc1ccccc1N1N=C(CC1c1ccccc1Cl)c1ccc(Br)cc1 |c:9|
bad molecule NC1=C(C#N)C2=CCCCC2C2(C(=O)Nc3ccccc23)C1(C#N)C#N |c:1,t:5|
bad molecule
CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C1c1ccc(Cl)cc1)C(=O)OCC |c:5,19|
Thank you to clarify
Best Regards
Bouille
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