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Adding Reaction Fingerprint Support

See original GitHub issue

I just came across the really cool https://github.com/rxn4chemistry/rxnfp library by @pschwllr. Our current support for reaction fingerprints is very limited (we have a bit of demo code but nothing actually fleshed out). It would be really cool to wrap rxnfp fingerprints into a DeepChem featurizer to facilitate experimentation.

CC @seyonechithrananda @pschwllr

Issue Analytics

State:
Created 3 years ago
Comments:6 (5 by maintainers)

Top GitHub Comments

1reaction

pschwllrcommented, Jul 27, 2020

Yes, would be great to see rxnfp included as reaction fingerprint into deepchem.

What would you need from the rxnfp side? Is there an existing deepchem reaction featurizer? How do you handle external dependencies? rxnfp could be installed with pip install rxnfp

0reactions

seyonechithranandacommented, Sep 3, 2020

Shall we close this issue, as #2113 implements SmilesTokenizer? There will likely be follow-up PRs with methods for featuring large scale molecular datasets, which will reference this issue. @rbharath

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