Molgraph

Latest version: v0.6.6

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0.6.6

Bug fixes
- MolGraph should now install appropriate tensorflow version.

0.6.5

MolGraph can now be installed (via pip) for GPU and CPU users: `pip install molgraph[gpu]` and `pip install molgraph`, respectively.

0.6.4

Major features and improvements
- `molgraph.models`
- `molgraph.models.gin` now considers initial node features (which has been subject to a linear transformation) in its output.

0.6.3

Breaking changes
- `molgraph.tensors`
- `molgraph.tensors.graph_tensor` can no longer be stacked. To stack GraphTensor instances, perform `tf.concat` followed by `.separate()`.

0.6.2

Bux fixes
- `molgraph.tensors`
- `molgraph.tensors.graph_tensor` now accepts list of values, with sizes set to None.

0.6.1

Breaking changes
- `molgraph.tensors`
- `molgraph.tensors.graph_tensor` deprecates old features, attributes, etc. See documentation for how to use the GraphTensor.

Bug fixes
- `molgraph.chemistry`
- `molgraph.chemistry.encoders` now compatible with latest RDKit version.

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