Uses of Class
com.actelion.research.chem.phesa.PheSAMolecule
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Packages that use PheSAMolecule Package Description com.actelion.research.chem.phesa -
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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 algorithmPheSAMolecule
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 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
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
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