drugforge.data.backend.openeye.trim_small_chains

drugforge.data.backend.openeye.trim_small_chains(input_mol, cutoff_len=10)[source]

Remove short chains from a protein molecule object. The goal is to get rid of any peptide ligands that were mistakenly collected by OESplitMolComplex.

Parameters:

  • input_mol (oechem.OEGraphMol) – OEGraphMol object containing the protein to trim

  • cutoff_len (int, default=10) – The cutoff length for peptide chains (chains must have more than this many residues to be included)

Returns:

Trimmed molecule

Return type:

oechem.OEGraphMol