Class Molecule3DExtractor
- java.lang.Object
-
- com.actelion.research.chem.descriptor.flexophore.Molecule3DExtractor
-
public class Molecule3DExtractor extends java.lang.Object
-
-
Constructor Summary
Constructors Constructor Description Molecule3DExtractor(Molecule3D molecule3D)
-
Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static Molecule3D
extract(Molecule3D molecule3D, java.util.List<java.lang.Integer> liIndexAtomsFrags)
int[]
getMap(int index)
Molecule3D
getMolecule(int index)
int
size()
-
-
-
Constructor Detail
-
Molecule3DExtractor
public Molecule3DExtractor(Molecule3D molecule3D)
-
-
Method Detail
-
getMolecule
public Molecule3D getMolecule(int index)
-
getMap
public int[] getMap(int index)
-
size
public int size()
-
extract
public static Molecule3D extract(Molecule3D molecule3D, java.util.List<java.lang.Integer> liIndexAtomsFrags)
- Parameters:
molecule3D
-liIndexAtomsFrags
- the first atom in the index list becomes the first atom in the new molecule and so on.- Returns:
-
-