gemmi

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A curation gate for protein structure datasets — counts what mmCIF files actually contain, and how much a random train/test split leaks.

CLI tool to view CIF files from various sources in your editor

cli pdb crystallography cif gemmi

The wwPDB Chemical Component Dictionary (CCD) from Python — fetch any of ~45,000 ligands/monomers by id over HTTP, no download.

cheminformatics structural-biology pdb rdkit ccd ligand wwpdb gemmi

Calculates the per-residue atomic distance between two proteins

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