Uses of Class
com.actelion.research.chem.phesa.PheSAMolecule

Packages that use PheSAMolecule

Package	Description
com.actelion.research.chem.alignment3d
com.actelion.research.chem.phesa

Uses of PheSAMolecule in com.actelion.research.chem.alignment3d

Methods in com.actelion.research.chem.alignment3d with parameters of type PheSAMolecule

Modifier and Type	Method	Description
static double	PheSAAlignmentOptimizer.align(PheSAMolecule fitShape, MolecularVolume refVol, MolecularVolume fitVol, StereoMolecule aligned, double ppWeight)
static double[]	PheSAAlignmentOptimizer.align(PheSAMolecule refShape, PheSAMolecule fitShape, StereoMolecule[] bestAlignment, double ppWeight, boolean optimize)

Uses of PheSAMolecule in com.actelion.research.chem.phesa

Fields in com.actelion.research.chem.phesa declared as PheSAMolecule

Modifier and Type	Field	Description
static PheSAMolecule	DescriptorHandlerShape.FAILED_OBJECT

Methods in com.actelion.research.chem.phesa that return PheSAMolecule

Modifier and Type	Method	Description
PheSAMolecule	DescriptorHandlerShape.createDescriptor(ConformerSet fullSet)
PheSAMolecule	DescriptorHandlerShape.createDescriptor(StereoMolecule mol)	the ShapeDescriptor consists of a whole ensemble of MolecularVolumes (MolecularGaussians), obtained from a conformational search algorithm
PheSAMolecule	DescriptorHandlerShape.decode(byte[] arr)
PheSAMolecule	DescriptorHandlerShape.decode(java.lang.String s)

Methods in com.actelion.research.chem.phesa with parameters of type PheSAMolecule

Modifier and Type	Method	Description
boolean	DescriptorHandlerShape.calculationFailed(PheSAMolecule o)
java.lang.String	DescriptorHandlerShape.encode(PheSAMolecule o)
float	DescriptorHandlerShape.getSimilarity(PheSAMolecule query, PheSAMolecule base)	calculates the Shape- and/or Pharmacophore similarity of a query molecule with a base molecule