Aromatics, round 2 - Githubissues

pckroon / pysmiles

A lightweight python-only library for reading and writing SMILES strings

Apache License 2.0

147 stars 21 forks source link

Aromatics, round 2 #41

Closed pckroon closed 5 months ago

pckroon commented 5 months ago

So far this PR enables the dekekulization of regions that show DIME. Still TODO:

[x] Implement kekulize function
[x] Implement dekekulize function
[x] Update README

Note that the (de)kekulize functions will remain separate from the mark_aromatic_atoms, because the latter is slightly more clever

pckroon commented 5 months ago

For both of the tests you note, the function tested is mark_aromatic_atoms, which actually doesn't adjust the bond orders (that's mark_aromatic_edges)