Dear RDKitters,
within a given list of SMILES codes, I would like to get matches between
acidic functionalies and basic functionalities as well when I do a search
gainst a query SMILES code.
To be more precise: In the example given below, I would like to get all the
entries in the db_smiles list that bear an carboxylic acid functionality
(without the phenyl ring). Additionally, I would like to "jump" from one
acid to another - e.g. jump from an carboxylic acid to an hydroxyl group.
Of course, this is a much weaker acid.
In my understanding, 2 steps are necessary - not reflected in my snippet:
(1) Dump out the basic/acidic functionality of the query molecule
(2) Do the same task for each db_smile & find matches between the
pharmacophoric
features.
Here comes the snippet:
"
query_mol = Chem.MolFromSmiles('O=C(O)c1ccccc1')
query_fp = Generate.Gen2DFingerprint(query_mol,Gobbi_Pharm2D.factory)
for db_smile in db_smiles:
db_mol = Chem.MolFromSmiles(db_smile)
db_mol_fp = Generate.Gen2DFingerprint(query_mol,Gobbi_Pharm2D.factory)
"
Cheers & Thanks,
Paul
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