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InfluenceFunctional / MXtalTools

BSD 3-Clause "New" or "Revised" License
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Standalone molecule featurizer. #56

Closed InfluenceFunctional closed 7 months ago

InfluenceFunctional commented 1 year ago

Enter crystal data manually or via dummies. Then assemble dataset with quickly featurized molecule data.

InfluenceFunctional commented 1 year ago

Currently works with any reasonably formatted .cif input (success with Acridines).

Need one that works even if the user doesn't have access to CCDC

InfluenceFunctional commented 7 months ago

have one also for xyzs.

Simplification of model featurization significantly smooths this out