Dear Greg,
Thank you for your response.
The suggestion f.GetPos(confId=f.GetActiveConformer()) works and the
retrieved feat position matches its actual position in the given conformer
Id.
Thanks for the help,
Omar
On Mon, Jul 8, 2019 at 9:13 AM Greg Landrum wrote:
> Hi Omar,
>
> This is a bug.
Hi Omar,
This is a bug. Thanks for pointing it out.
Until this is fixed, ff you want to get the position of the feature in its
associated conformer, you can do the following:
f.GetPos(confId=f.GetActiveConformer())
I hope this helps,
-greg
On Sun, Jul 7, 2019 at 1:44 PM Omar H94 wrote:
> Dear
Dear RDKit users,
I have a molecule with 100 generated conformers. I want to calculate the
MolFeatures for each conformer. However, when using GetFeaturesForMol(mol,
confId= ), the function generate features for first conformer only even
when the confId is set to another number.
This is the code:
3 matches
Mail list logo
