chemaxon.marvin.alignment
Class RotatableBondDetector

java.lang.Object
  extended by chemaxon.marvin.alignment.RotatableBondDetector

public final class RotatableBondDetector
extends Object

Author:
Adrian Kalaszi

Constructor Summary
RotatableBondDetector(Molecule m, boolean forcedFlexible)
           
 
Method Summary
 boolean isRotatableBond(int bond)
          Not flexible if:
double, aromatic, triple bond single bond neighboring a triple like at cyanide chain end bonds amide thioamide: -C(=S)-NR2 sulphonamide R-S(=O)2-NR2 aniline N : C(aromatic)-N(sp3) aromatic amidine : C(aromatic)-C(=NH)-NH2 aromatic nitroso : C(aromatic)-N=O aromatic nitro : C(aromatic)-NO2 (although at some substituent position it may be rotatable) C(aromatic)-N(amide) flexible Warning there are three intentional but unexpected feature: Ring bonds may be rotatable also.
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

RotatableBondDetector

public RotatableBondDetector(Molecule m,
                             boolean forcedFlexible)
Method Detail

isRotatableBond

public boolean isRotatableBond(int bond)
Not flexible if:
C(aromatic)-N(amide) flexible Warning there are three intentional but unexpected feature:

Parameters:
bond - bondSeq in molecule
Returns:
if rotatable or not