Rachel Walker
Rachel Walker
Greg, I know you mentioned a couple of other ideas for how to approach this issue. This PR is mostly a draft to see what you think. We noticed that...
**Describe the bug** Recently when we upgraded RDKit, I noticed that `MolFragmentToSmiles` was occasionally producing non-canonical SMILES. @ricrogz mentioned that there were some recent changes to the canonicalization code that...
We are hoping to get support for writing CX extensions when writing to reaction SMILES/SMARTS. This is just a draft, I wanted to see if we think this would work....