Fixed bugs in template extraction

connorcoley / rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

MIT License

154 stars 53 forks source link

Open itai-levin opened 3 years ago

itai-levin commented 3 years ago

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)