Uses of Class
com.actelion.research.chem.conf.ConformerSet
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Packages that use ConformerSet Package Description com.actelion.research.chem.conf com.actelion.research.chem.descriptor com.actelion.research.chem.phesa com.actelion.research.chem.prediction -
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Uses of ConformerSet in com.actelion.research.chem.conf
Methods in com.actelion.research.chem.conf that return ConformerSet Modifier and Type Method Description ConformerSet
ConformerSetGenerator. generateConformerSet(StereoMolecule mol)
Generates a set of distinct conformers of the canonical largest fragment of the passed molecule.ConformerSet
ConformerSet. getSubset(int size)
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Uses of ConformerSet in com.actelion.research.chem.descriptor
Methods in com.actelion.research.chem.descriptor with parameters of type ConformerSet Modifier and Type Method Description MolDistHist
DescriptorHandlerFlexophore. createDescriptorSingleConf(ConformerSet conformerSet)
MolDistHistViz
DescriptorHandlerFlexophore. createVisualDescriptorSingleConf(ConformerSet conformerSet)
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Uses of ConformerSet in com.actelion.research.chem.phesa
Methods in com.actelion.research.chem.phesa with parameters of type ConformerSet Modifier and Type Method Description PheSAMolecule
DescriptorHandlerShape. createDescriptor(ConformerSet confSet)
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Uses of ConformerSet in com.actelion.research.chem.prediction
Methods in com.actelion.research.chem.prediction with parameters of type ConformerSet Modifier and Type Method Description static double
GlobularityCalculator. assessGlobularity(ConformerSet cs)
Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.
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