drugforge.data.services.fragalysis.fragalysis_download.parse_xtal

drugforge.data.services.fragalysis.fragalysis_download.parse_xtal(x_fn, x_dir, p_only=True)[source]

Load all crystal structures into schema.CrystalCompoundData objects.

Parameters:

  • x_fn (str) – CSV file giving information on each crystal structure

  • x_dir (str) – Path to directory containing directories with crystal structure PDB files

  • p_only (bool, default=True) – Whether to filter to only include fragalysis structures of the format Mpro-P*

Returns:

List of parsed crystal structures

Return type:

List[schema.CrystalCompoundData]