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dev-python/equilibrator-cheminfo
Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.
dev-python/fcd-torch
Fréchet ChemNet Distance on PyTorch
dev-python/nfp
Keras layers for machine learning on graph structures
dev-python/rxnmapper
Reaction atom-mapping from transformers
dev-python/visyn-core
Core repository for datavisyn applications. [wheel]
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