Emmanuel Noutahi

Clean up unnecessary files after keyboard interrupt

2

This PR cleans up temp files that remains after a keyboard interrupt. I was also wondering whether you are willing to do a conda-forge release of this package. Thanks

Hi @inyukwo1 , Thanks for the package. Just wondering whether this line should be ` cur_batch.batch_dgl_graph.ndata['x'])` instead as it would probably make more sense to feed the hidden state of...

## Changelogs - Add spacial score in the complexity module --- _Checklist:_ - [x] _Was this PR discussed in an issue? It is recommended to first discuss a new feature...

See this PR https://github.com/datamol-io/safe/pull/19 for an example of tutorial.

This was reported by [`César Miguel` in the slack channel](https://m2d2group.slack.com/archives/C051C8KMWCX/p1686850384985679?thread_ts=1686712897.750649&cid=C051C8KMWCX): ``` I don't have any particular notions as of now, but simply a descriptive error message hinting at the way...

## Changelogs - Add implementation of the various variant of REINVENT, while following [trl](https://github.com/huggingface/trl) interface for PPO. - Add tutorials for goal-directed optimization with REINVENT implementation --- _Checklist:_ - [...

Are `MinPartialCharge` and `MaxPartialCharge` supposed to be within [-500, 500] ?

5

The current implementation of PartialCharge Descriptor in rdkit, forces `min charge = -500`, but this is not equivalent to ensuring that the partial charges are within a `[-500, 500]` range....