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Pull requests list

Add more benchmarks for modules to be replaced by Rust code
#863 opened Jan 30, 2026 by padix-key Loading…
1
Always use continuous atom IDs
#861 opened Jan 30, 2026 by padix-key Loading…
1
1
Implement KmerTable and BucketKmerTable in Rust
#859 opened Jan 28, 2026 by padix-key • Draft
1
Disallow redundant bonds in BondList
#829 opened Sep 12, 2025 by Linford24 Loading…
9
Add pandas-style query functionality to AtomArray and AtomArrayStack objects enhancement
#815 opened Jul 20, 2025 by Croydon-Brixton Loading…
10
Add gallery example for profile alignments
#692 opened Nov 4, 2024 by padix-key • Draft
Add CLePAPS structural alphabet on hold Some reason blocks the further development
#681 opened Oct 19, 2024 by padix-key • Draft
support for YASARA PETWORLD Cif files.
#633 opened Aug 8, 2024 by corredD Loading…
4
Mol2 and XYZ File Parsers
#418 opened Aug 31, 2022 by entropybit Loading…
29
foldx Buildmodel mutation interfact - convenience interface
#374 opened Feb 23, 2022 by Mojusko Loading…
29
[WIP] Optional brute force approach for RDF calculation
#315 opened May 18, 2021 by padix-key • Draft
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