number of aromatic and/or aliphatic rings

Hi,


is there an plugin option to calculate the given number of aromatic and aliphatic rings of a given molecule - like getAromaticRingCountOfSize(5)


or getAliphaticRingCountOfSize(5)?


Thanks Tobias





(except this one, from the fp example)

Code:

private boolean isRing( int ringSize ) {         int[][] aromRings = arom.getAromRings();         for ( int i = 0; i < aromRings.length; i++ ) {             if ( aromRings[ i ].length == ringSize ) {                 return true;             }         }         int[][] aliphRings = arom.getNonAromRings();         for ( int i = 0; i < aliphRings.length; i++ ) {             if ( aliphRings[ i ].length == ringSize ) {                 return true;             }         }         return false;     }

We will add this functionality to the TopolgyAnalyser plugin. Thanks for the idea!

Just an information update, these functions will not appear in the upcoming 5.0, but soon after in a minor release.

The aliphaticRingCount(int size), aromaticRingCount(int size) and ringSystemCount(int size) functions have been implemented in TopologyAnalyser and will be available in version 5.1.