Molscore

Latest version: v1.5.5

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1.5.5

What's Changed
- Bug fixes to benchmark metrics
- Improved rDock scaffold constrained docking
- Additional benchmarks
- Updated tutorial

1.5.1

Fix bug that broke monitor GUI during formatting

1.5

Re-formatting with RUFF (black)
Further documentation in tutorials

1.4.1

Main changes:
- Packaging improvements
- More flexible requirements
- Switch importlib API depending on python version
- Less scary scoring function logs on import
- Minor typos and/or bugs

1.4

MAJOR CHANGES:

- Move chemprop to server model
- Implement ADMET-AI
- Added GUI functionality
- Add base scoring function and server scoring function classes for guidance

1.3

MAJOR CHANGES
- Bloom filter scoring function
- Added rDock functionality
- Gypsum-DL bug fixes
- Improvements to GUI analysis
- Benchmark specific metrics (e.g., GuacaMol)
- Scoring function imports optional, unavailable upon fail

Bug fixes


v.1.1
MAJOR CHANGES
- Remove generative models & datasets these are separate and specific to generative models
- New benchmark mode with presets
- New class to automatically calculate metrics after benchmark
- Improved parallel/distributed computing API
- New scoring functions
- rDock
- Linker descriptors
- Reaction filters
- Silly bits
- Moved some scoring functions to server model to fix and separate dependencies
- LegacyQSAR functions (DRD2, GSK3B, JNK3)
- RAScore

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