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Initial support for 3D conformer loading #40

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LiorZ wants to merge 1 commit into jwohlwend:main from LiorZ:latest

LiorZ commented Nov 21, 2024

Currently working only with smiles. The steps are:

Compute the smiles molecule
Load the 3D conformer from the file
Align the molecules
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)


          minor change to fasta parsing

8bdeda6

Owner

jwohlwend commented Nov 21, 2024

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

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