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
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
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
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
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 *
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