Toxtree: Toxic Hazard Estimation / Bugs / #85 ISSFUNC heterocyclic rule incorrect SMARTS

#85 ISSFUNC heterocyclic rule incorrect SMARTS

Status: open

Labels: ISSFUNC (1)

Priority: 5

Updated: 2015-03-28

Created: 2015-03-28

Private: No

The ISSFUNC "heterocyclic compound" rule is incorrect , as it will recognize only aromatic heterocyclic rings, and not any heterocyclic rings.

SMARTS: [c]:[a;!c]

e.g. piperidine C1CCNCC1 will not be recognized as heterocyclic