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chembl / mychembl

Resources used to create the myChEMBL virtual machine
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Improve exact match in RDKit / notebooks #24

Open madgpap opened 9 years ago

madgpap commented 9 years ago

We can make the RDKit exact match more like Symyx flex match There are 2 ways:

  1. Turn on stereo match: set rdkit.do_chiral_sss=true; If we do this, some examples in Francis's notebook will not be accurate any more
  2. Complement exact match with more flexible InChI match - again this can be documented in the chembl vs. mychembl notebook