DiffLinker
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igashov
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
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...
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...
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: ``` $...
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...
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...
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...
Hi, Thank you for your work on DiffLinker I ran into an issue while following the instructions in the `data/geom` README. When I try the following command: ```bash wget https://dataverse.harvard.edu/api/access/datafile/4327252...
