Added
There have been many internal changes to the package since the official release. I list the most relevant below:
- Completely re-wrote the PDB parser, removing the dependency on my Biopython fork. This has led to great improvements in the overall Disulfide extraction process.
- Implemented multi-processing for the Disulfide_Extractor program. It's possible to extract disulfides from over 37,000 PDB files in under 3 minutes on my 2024 M3 Max MacBook Pro, using 14 cores. This process initially took over 1.5 hours!
- Implemented Octant (8-fold) class construction.
- Implemented bond angle and bond distance ideality calculations in order to intelligently extract high-quality disulfides from the database.
- Implemented dynamic DisulfideLoader creation from the master SS list extracted by the DisulfideExtractor.py program.
Deprecated
- All Biopython references will be ultimately removed.