[Biopython] New feature on combining PDB files with 3D molecule files

Natasha Sanjrani sanjraninatasha at gmail.com
Thu May 30 14:47:22 EDT 2024


Hi,

I have written some code for my PhD in 3D structure-based small molecule generation to combine protein PDB files with 3D ligand coordinate files (pdb, sdf, and mol2 formats). I was wondering if this could be integrated into BioPython as it has been quite helpful for me when parsing through thousands of molecules and running 3D evaluations on them with their respective proteins.

Please let me know your thoughts on whether this would be useful for others. The code is linked here: https://github.com/nsanjrani/prot-lig-combine <https://github.com/nsanjrani/prot-lig-combine> 

Kind regards,
Natasha
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