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Published 20 hours ago • verified publisher icon connorcoley

Fixed bugs in template extraction

Open itai-levin opened this issue 3 years ago • 0 comments

  • Manually add isotope labels to atoms whenever they are used for matching
  • Fix chirality around unmapped rings
  • Improve definition of fragment around tetrahedral centers for determining if chiral centers are equivalent
  • Added test cases
  • All test cases passed when using RDKit 2020.03.1 (One test case, 21, did not pass with RDKit 2019.03.4)

itai-levin avatar Jul 01 '21 16:07 itai-levin