Dear all
This year's RDKit User Group Meeting will take place from 6-8 October in
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I'm using the rdShapeHelpers.ShapeProtrudeDist() method to generate a
protrude distance score like this:
protrude_dist = rdShapeHelpers.ShapeProtrudeDist(ref_mol,
query_mol,allowReordering=False)
Is it possible to determine the contributions that each atom of a
molecule makes to the score?
Dear RDKit community,
I am using rdkit 2019.09.3 on Ubuntu 20.04 focal, and for certain inputs
like the one specified below I get a Segmentation Fault.
Here is a minimal script to reproduce the error as well as the two sdf
that caused the error.
from rdkit import Chem
from rdkit.Chem
Dear Victor,
I have tested this on the latest RDKit trunk code and it does not
segfault; I believe this is the same bug described here:
https://github.com/rdkit/rdkit/issues/3048
and it is already fixed.
Cheers,
p.
On 29/04/2020 17:24, victor viterbo via Rdkit-discuss wrote:
RDKit
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