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

2014-04-24 Thread Daniel Moser
Dear Jan and Greg, many thanks for clearing that up. Best, Daniel Von: Greg Landrum [mailto:[email protected]] Gesendet: Donnerstag, 24. April 2014 05:29 An: [email protected] Betreff: Re: [Rdkit-discuss] Inconsistency between Cartridge and Python Hi, On Wed, Apr 23

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] 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

[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