From: SourceForge.net <no...@so...> - 2003-02-14 09:38:00
|
Bugs item #686451, was opened at 2003-02-14 01:45 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=686451&group_id=20024 Category: cdk-core module Group: None Status: Open Resolution: None Priority: 5 Submitted By: Nobody/Anonymous (nobody) Assigned to: Christoph Steinbeck (steinbeck) Summary: getBondOrderSum() in AtomContainer Initial Comment: The getBondOrderSum() method in AtomContainer class does not work correctly with aromatic compounds, because it operates with integer values instead of doubles. For aromatic atom bonds[i].getOrder() returns 1.5, but this will be truncated to 1 when sum is calculated. Proposed work around is as follows: public double getBondOrderSum(Atom atom) { double count = 0; for (int i = 0; i < getBondCount(); i++) { if (bonds[i].contains(atom)) { count += bonds[i].getOrder(); } } return count; } ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=686451&group_id=20024 |