Roadmap

[Ruibin-Liu]

Currently, the priority is to make sure the main function read_pdbx works for all the PDBx files in RCSB and SIFTS.

Further enhancements will be:

1. Write back to PDBx and PDB file format. The main use case is to export key structural data like cartesian coordinates, ligands, and sequence info back to standard PDBx or PDB file format so that other programs can process.
2. Useful scripts/functions to select chains, residues, and atoms either based on Amber or VMD selecting language.

If the current version 0.4.0 passes daily use tests, I will publish it as the 1.0.0 version.

[Ruibin-Liu]

Starting from 0.3.0, we can write back to a PDBx file.

[Ruibin-Liu]

Starting from version 0.4.0, we can read and write PDB files. Only the ATOM, HETATM, and TER lines are parsed for now.

[Ruibin-Liu]

From 0.5.6, we can read MOL2 files.

[Ruibin-Liu]

Since 0.6.1, selecting atoms based on methods defined in the PDBDataFrame class is implemented.