v1.0.0

Notes:

• Miscellaneous fixes in notebooks for submission
• improved error handling and documentation in RT
• fixed a bug related to GPU usage in paccmann_gp inference
• improved error handling in algorithms/core.py
• refactor: remove .core from inits
• fix: torchdrug openMP mismatch
• refactor: avoid signal to run core outside main thread

v0.58.0

Release with support in RT Trainer for multiple entities.

v0.57.1

Release containing minor patches for version compatibility, configuration fixes and pydantic upper bound removal.

v0.57.0

Release including a sampling wrapper extension for RT that allows to handle substructures.

v0.56.0

Release including MolGX community edition.

v0.55.0

Release including GeoDiff.

v0.54.1

Release including an extension of RegressionTransformer to handle property-specific tolerances.

v0.54.0

Release extending python 3.8 support by updating MoLeR dependency.

v0.53.0

Release moving to importlib_metadata.

v0.52.0

Release updating pytorch_lightning and allow finer configuration of GPU usage.