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UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

Jon ChambersMark DaviesAnna GaultonGeorge PapadatosAnne HerseyJohn P. Overington
Published in: J. Cheminformatics (2014)
Keyphrases
  • multi layer
  • real time
  • decision trees
  • pairwise
  • connected components