DiffLinker

DiffLinker copied to clipboard

can I run cpu mode to generate linkers?

1

Hey, is it possible to run cpu mode? I saw it's possible from the `generate.py`, but when I tried I got this error: ``` python -W ignore /home/softwares/DiffLinker/generate.py --fragments frag.sdf...

wenchangzhou-qtx

Hi, Thanks for your amazing work! I am particularly interested in the metric of "steric clashes" as described in your paper  I am attempting to implement this metric in...

HShokaku

sascorer.py calls removed RDkit module - ModuleNotFoundError: No module named 'rdkit.six'

1

delinker_utils/sascorer.py is calling a module of RDKit that was removed in Release_2024.03.1 See change log: https://github.com/rdkit/rdkit/blob/master/ReleaseNotes.md#code-removed-in-this-release-1 I encountered this when trying to run one of your case studies: ``` $...

rsherhod

Your work is especially helpful! I found that the two fragments in the SDF file you provided are complete molecules with 3D structures. If I have two fragments, must they...

YunyaJiang

Hi team, I am currently using Difflinker to design molecules where the scaffold is fixed but modifying the R group. Is there a way Difflinker can do it? Based on...

ziyueyang37

Larger segments as input

1

Hi DiffLinker Team, Thank you for your great effort on this. And I was wondering if the model is possible for sampling linkers for **larger molecules** (like connecting 2 10-mer...

ivandon15