[Rdkit-discuss] Inconsistency between Cartridge and Python

2014-04-23 Thread Daniel Moser
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

[Rdkit-discuss] RDKit pharmacophore features

2014-04-23 Thread Stephen O'hagan
I'm trying to understand how the RDKit pharmacophore features work; tried this fragment from a previous post: import os from rdkit import Chem from rdkit.Chem import ChemicalFeatures from rdkit import Geometry from rdkit import RDConfig from rdkit.Chem import AllChem from rdkit.Chem.Pharm3D impo

Re: [Rdkit-discuss] Inconsistency between Cartridge and Python

2014-04-23 Thread Jan Holst Jensen
On 2014-04-23 16:01, Daniel Moser wrote: 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. [...] I'm seeing this behaviour both with the 2013.09.2 as

Re: [Rdkit-discuss] Inconsistency between Cartridge and Python

2014-04-23 Thread Greg Landrum
Hi, On Wed, Apr 23, 2014 at 5:59 PM, Jan Holst Jensen wrote: > On 2014-04-23 16:01, Daniel Moser wrote: > > 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 Descript

Re: [Rdkit-discuss] RDKit pharmacophore features

2014-04-23 Thread Greg Landrum
Hi Steve, On Wed, Apr 23, 2014 at 5:41 PM, Stephen O'hagan wrote: > I’m trying to understand how the RDKit pharmacophore features work; > tried this fragment from a previous post: > > > > > > import os > > from rdkit import Chem > > from rdkit.Chem import ChemicalFeatures > > from rdkit import *