Closed bannanc closed 5 years ago
After discussions around aromaticity models today, I realized it might be a good idea to add aromaticity model selection support to chemper.
This isn't an urgent problem because right now you could just use your toolkit externally using these steps:
This is the order I will use for testing chemper with SMIRNOFF for now. However, in the long run it would be nice to also be able to have the order:
You could imagine this being useful in testing how the aromaticity model affected creating SMIRKS patterns for clusters.
MDL support was added in PR #58, to the best of my knowledge that is the only model we know for sure they both support, so that is the only one I will include for now.
After discussions around aromaticity models today, I realized it might be a good idea to add aromaticity model selection support to chemper.
This isn't an urgent problem because right now you could just use your toolkit externally using these steps:
This is the order I will use for testing chemper with SMIRNOFF for now. However, in the long run it would be nice to also be able to have the order:
You could imagine this being useful in testing how the aromaticity model affected creating SMIRKS patterns for clusters.