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pybel / pybel-tools

A PyBEL extension for analyzing BEL graphs
http://pybel-tools.readthedocs.io/
MIT License
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Add chemical similarity calculator #140

Closed cthoyt closed 5 years ago

cthoyt commented 5 years ago
  1. Find nodes with SMILES or InCHI
  2. get them in RDKit
  3. User-specified fingerprints, similarity, and cutoff
  4. Add edges in-place