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Primary objectives - making Chemprop: more usable from within Python scripts, more modular, easier to maintain and develop, more compute/memory efficient, usable with PyTorch Lightning
Will include a user guide for transitioning from v1, expanded documentation, and tutorial notebooks
Some features will not be migrated from v1 to v2 (e.g. web, sklearn)
Some v1 features will be added in later versions of v2 (v2.1+) (e.g. uncertainty, atom- and bond-targets)
v2/devbranch: https://github.com/chemprop/chemprop/tree/v2/dev