Package com.actelion.research.chem.phesa
Class PheSAMolecule
- java.lang.Object
-
- com.actelion.research.chem.phesa.PheSAMolecule
-
public class PheSAMolecule extends java.lang.Object
-
-
Constructor Summary
Constructors Constructor Description PheSAMolecule()
PheSAMolecule(StereoMolecule mol, MolecularVolume shape)
PheSAMolecule(StereoMolecule mol, java.util.ArrayList<MolecularVolume> shape)
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description StereoMolecule
getConformer(int index)
StereoMolecule
getConformer(MolecularVolume molVol)
Returns the corresponding conformer of a molecular volumeStereoMolecule
getMolecule()
java.util.ArrayList<MolecularVolume>
getVolumes()
-
-
-
Constructor Detail
-
PheSAMolecule
public PheSAMolecule()
-
PheSAMolecule
public PheSAMolecule(StereoMolecule mol, MolecularVolume shape)
-
PheSAMolecule
public PheSAMolecule(StereoMolecule mol, java.util.ArrayList<MolecularVolume> shape)
-
-
Method Detail
-
getConformer
public StereoMolecule getConformer(MolecularVolume molVol)
Returns the corresponding conformer of a molecular volume- Parameters:
molVol
-- Returns:
-
getConformer
public StereoMolecule getConformer(int index)
-
getMolecule
public StereoMolecule getMolecule()
-
getVolumes
public java.util.ArrayList<MolecularVolume> getVolumes()
-
-