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Initial support for 3D conformer loading

Open LiorZ opened this issue 1 year ago • 3 comments

Currently working only with smiles. The steps are:

  1. Compute the smiles molecule
  2. Load the 3D conformer from the file
  3. Align the molecules
  4. Copy the metadata for each atom from the smiles generated molecule to the loaded conformer atoms

The way it works is by simply adding another field, similar to the way MSA is supported:


>C|smiles|path/to/file.sdf
...

Need to change the documentation to reflect this change (if the change is accepted by the maintainer)

LiorZ avatar Nov 21 '24 21:11 LiorZ

Hey @LiorZ , very cool. I'll review that as soon as I have a bit of time but at first glance it looks great

jwohlwend avatar Nov 21 '24 21:11 jwohlwend

Hi,

I'm curious what the status of this PR is. It'd be great if user can bring their own small molecule conformers to boltz predictions. Thanks.

darthmodel avatar Mar 13 '25 17:03 darthmodel

Hi, is there anything else I can do so that it would be merged with main?

LiorZ avatar May 30 '25 11:05 LiorZ