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Improve exact match in RDKit / notebooks #24

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madgpap opened this issue Jun 22, 2015 · 0 comments
Open

Improve exact match in RDKit / notebooks #24

madgpap opened this issue Jun 22, 2015 · 0 comments

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@madgpap
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madgpap commented Jun 22, 2015

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
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