Add PDB loader helper & extend schema to accept pdb_file. #517
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Bioparticles wants to merge 1 commit intojwohlwend:mainfrom
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Add PDB loader helper & extend schema to accept pdb_file. #517Bioparticles wants to merge 1 commit intojwohlwend:mainfrom
Bioparticles wants to merge 1 commit intojwohlwend:mainfrom
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…nal dependencies: pip install cuequivariance-torch, pip install cuequivariance-ops-torch-cu12
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This allows ligands not provided in the CCD database to be provided as pdbs and the pdb atom numbers can be used to specify atoms for covalent bonds and distance constraints. pdb_file is exclusive of ccd and smiles flags for ligands in the yaml input files. I put this in the Slack channel wishlist then thought I should just try to do it myself. It works well in the handful of test cases I have tried.
Two additional dependencies are required: pip install cuequivariance-torch, pip install cuequivariance-ops-torch-cu12
Hopefully this is helpful!