Package com.actelion.research.chem.conf
Class TorsionRelevanceHelper
- java.lang.Object
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- com.actelion.research.chem.conf.TorsionRelevanceHelper
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public class TorsionRelevanceHelper extends java.lang.Object
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Constructor Summary
Constructors Constructor Description TorsionRelevanceHelper()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static float[]
getRelevance(StereoMolecule mol, boolean[] isRotatableBond)
The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule.static float[]
getRelevance(StereoMolecule mol, int[] rotatableBond)
The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule.
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Method Detail
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getRelevance
public static final float[] getRelevance(StereoMolecule mol, int[] rotatableBond)
The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule. Bond relevance values range from 1.0/atomCount (e.g. bond to methyl group) to 1.0 (bond dividing molecule into two equally large parts). Ring bonds are assigned a relevance value of 0.33 independent of their location.- Parameters:
mol
-rotatableBond
- array containing bond indexes for which to calculate relevance values- Returns:
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getRelevance
public static final float[] getRelevance(StereoMolecule mol, boolean[] isRotatableBond)
The relevance of a rotatable bond and its torsion angle for creating substantially different conformers depends on how close the bond is to the center of the molecule. Bond relevance values range from 1.0/atomCount (e.g. bond to methyl group) to 1.0 (bond dividing molecule into two equally large parts).- Parameters:
mol
-isRotatableBond
- if null, then the relevance is calculated for every non-H-bond- Returns:
- array with bond relevance values for all rotatable or all non-H-bonds
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