Graphchem

Latest version: v2.3.3

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2.3.3

Fixes import for rdkit Chem module

2.3.2

Add quotes to RDKit atom/bond object type hints, plays nicer with RDKit imports

2.3.1

2.3.0

- add option to omit `MoleculeGCN` readout layer(s)
- add option to specify `MoleculeGCN` activation function
- add comments throughout `MoleculeGCN`

2.2.0

- better handling of target variable tensors with varying shapes
- add `.gitignore`
- updates to docstrings, type hints
- add unit tests
- updates to example notebooks
- update dependency versions
- version bump: `2.1.4` -> `2.2.0`

2.1.4

- `numpy==1.26.4`

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