v1.1.38

What's Changed

• Fix/main by @daryabchenko in #138

Full Changelog: v1.1.37...v1.1.38

v1.1.37

What's Changed

• fix (descriptors): config and filtering update. removed neutrality fi… by @daryabchenko in #120
• fix(docking): resolve GNINA and Matcha CUDA library paths by @daryabchenko in #121
• feat(molprep): add molprep_detail.csv with per-molecule pass flags by @daryabchenko in #123
• fix (docking): pass metadata into results aggregation by @daryabchenko in #124
• fix (utils): support SDF files and SMILES inputs for docking stage by @daryabchenko in #125
• fix (docking): fixed gnina calculations by @daryabchenko in #126
• adjust (main): ignore optional external modules by @daryabchenko in #127
• fix (docking): fixed GNINA packages problem by @daryabchenko in #128
• fix (docking) simplify Matcha setup by @daryabchenko in #129
• fix (main) fixed output folders numbering by @daryabchenko in #130
• fix (descriptors): remove charge and chars artifacts. Drop not using descriptor fields, including chars, clogP, charged_mol, and is_neutral by @daryabchenko in #131
• fix (main): remove proper numbering artefacts by @daryabchenko in #132
• fix (main): tests update. removed charge calculation artefacts by @daryabchenko in #133
• style: fix ruff format and unused import for CI by @daryabchenko in #135
• fix(ci): resolve gnina tests, docking paths, and docs click dep by @daryabchenko in #136

Full Changelog: v1.1.36...v1.1.37

v1.1.36

Full Changelog: v1.1.35...v1.1.36

v1.1.35

What's Changed

• fix (config): update required_residues by @daryabchenko in #119

Full Changelog: v1.1.34...v1.1.35

v1.1.34

What's Changed

• docs: link public documentation in README by @SergeiNikolenko in #118

Full Changelog: v1.1.33...v1.1.34

v1.1.33

Full Changelog: v1.1.32...v1.1.33

v1.1.32

What's Changed

• Fix optional scorer runtime setup by @SergeiNikolenko in #116

Full Changelog: v1.1.31...v1.1.32

v1.1.31

What's Changed

• Add large dataset statistics mode by @SergeiNikolenko in #115

Full Changelog: v1.1.30...v1.1.31

v1.1.30

What's Changed

• Update README light theme title image by @SergeiNikolenko in #114

Full Changelog: v1.1.29...v1.1.30

v1.1.29

What's Changed

• Fix release TUI version sync by @SergeiNikolenko in #113

Full Changelog: v1.1.28...v1.1.29