Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Bugfix: correctly count aromatic hydroxyl groups (e.g. phenol) #61

Closed Aariq closed 1 year ago

Aariq commented 1 year ago

Fix for #46. Rather than using a SMARTS string specifically for phenol groups, this now uses a string for aromatic hydroxyl, which is what the SIMPOL.1 paper counts. This has the side-effect of removing issues with having to adjust counts of phenols.

Adds correctness tests for numbers of rings (should have been in #58) and hydroxyl groups