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MolDf v0.7.6 (dev)

To install this version

pip install moldf -U

New features

  • Can get a list of chain ids through PDBDataFrame.chain_list property, even when two chains are identical as to chaid_ids.
  • Can read the HET, HETNAM, HETSYN, and FORMUL lines into a _chem_comp category now for read_pdb. The _chem_comp category mimics the same category in the mmCIF format but is slightly different in that the column names are mostly taken from the FIELD specification in the RCSB's doc.

Fixes

  • By default, those numerical columns are not converted to numerical types because many cif files don't respect those type specifications by RCSB.
  • Check local directories for files first before attempting to download them from online resources for read_pdb and read_pdbx.
  • Residues in different chains but with identical (chain_id, residue_name, residue_number) are now listed separately in residue_list. A fixed file by pdbfixer if the original file is a bioassembly file containing same asym chains can have such a problem.