Hi all,
I think I found some inconsistent behaviour between the cartridge and python.
At least for "NCO" the cartridge function mol_hbd returns a different value
than Descriptors.NumHDonors.
In [1]: import psycopg2
...: conn = psycopg2.connect(conn_string)
In [2]: from rdkit import Chem
...: from rdkit.Chem import Descriptors
In [3]: m = Chem.MolFromSmiles('NCO')
...: print Descriptors.NumHDonors(m)
...: print Descriptors.NOCount(m)
2
2
In [4]: cursor = conn.cursor()
...: cursor.execute("SELECT mol_hbd(mol_from_smiles('NCO'))")
...: cursor.fetchone()
Out[4]: (3,)
I'm seeing this behaviour both with the 2013.09.2 as well as the 2012.12.1
cartridge version. Can anyone confirm this?
Best,
Daniel
---
Daniel Moser | Proschak Group - Drug Design | Institute of Pharmaceutical
Chemistry
Goethe University | Max-von-Laue-Str. 9 | D-60438 Frankfurt am Main
Campus Riedberg | Building/Room: N240/302 | Phone: +49 (0)69 798 29204 | Mail:
[email protected]<mailto:[email protected]>
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