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