Hi Nick
What you are after is (based on your example below)
feat = feats[0]
feat.GetAtomIds()
(here for the first feature. In addition you might also want to check out for a
better understanding what is what:
feat.GetFamiliy()
feat.GetType()
Ciao
Nik
From: Nicholas Michelarakis
<[email protected]<mailto:[email protected]>>
Date: Tuesday 29 March 2016 15:52
To:
"[email protected]<mailto:[email protected]>"
<[email protected]<mailto:[email protected]>>
Subject: [Rdkit-discuss] Corresponding Features to Mol2 file
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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