Changelog

This page summarizes user-visible changes between releases.

Version 0.0.5

Highlights

Chem - FASTA/sequence ⇄ SMILES conversion - parsing, validation, standardization - descriptor generation for ML workflows
Query - fetch PDB entries from RCSB - online constraint-based filtering (e.g. quality, release date, residue/ligand checks)
Modelling - AlphaFold(-Multimer) post-processing pipeline - rescoring with pDockQ and pDockQ2

Documentation

Added full documentation on Read the Docs: https://pepkit.readthedocs.io/en/latest/

Packaging & dependencies

Split optional dependencies to keep the core package lightweight. - Install the core package:
pip install pepkit
- Install modelling + PDB-heavy extras:
```
pip install pepkit[modelling]
```
- Install everything:
```
pip install pepkit[all]
```

CLI

Exposed a top-level CLI for common workflows. - Query and post-processing can now be run directly from the command line. - See the documentation for examples and usage details.