Hello,
Possibly a stupid question. I have a mol2 file of a ligand (I can also use
a pdb or mol file) which I translate into a SMILES which I then use in:
m = Chem.MolFromSmiles(ligand_smiles)
feats = factory.GetFeaturesForMol(m)
The ligand consists of 23 atoms and feats gives me 16 features. I was
wondering if there is a a way to know which atoms of this mol2 (or mol or
pdb) file correspond to which features given by the GetFeaturesforMol
function?
Thank you very much in advance.
Best,
Nick
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