Uses of Class
com.actelion.research.chem.conf.TorsionDescriptor
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Packages that use TorsionDescriptor Package Description com.actelion.research.chem.conf com.actelion.research.chem.shredder -
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Uses of TorsionDescriptor in com.actelion.research.chem.conf
Methods in com.actelion.research.chem.conf that return TorsionDescriptor Modifier and Type Method Description TorsionDescriptor
TorsionDescriptorHelper. getTorsionDescriptor()
Creates a TorsionDescriptor from the coordinates of the molecule passed to the constructor using the default method to detect rotatable bonds.TorsionDescriptor
TorsionDescriptorHelper. getTorsionDescriptor(Conformer conformer)
Creates a TorsionDescriptor from the coordinates of the passed conformer assuming that its underlying molecule is the same that waas passed to this TorsionDescriptorHelper's constructor.Methods in com.actelion.research.chem.conf with parameters of type TorsionDescriptor Modifier and Type Method Description int
TorsionDescriptor. compareTo(TorsionDescriptor td)
Returns 0, if none of the torsion angles are more different than TORSION_EQUIVALENCE_TOLERANCE; Returns -1 if the first non-equivalent torsion angle is smaller for this than for the passed TorsionDescriptor td.boolean
TorsionDescriptor. equals(TorsionDescriptor td)
Returns true, if none of the torsion angles are more different than TORSION_EQUIVALENCE_TOLERANCE;float
TorsionDescriptor. getDissimilarity(TorsionDescriptor td, float[] bondWeight)
Calculates a similarity value between td and this considering individual torsion values, the importance of the rotatable bond, and the ratio of rotatable/non-rotatable bonds. -
Uses of TorsionDescriptor in com.actelion.research.chem.shredder
Constructors in com.actelion.research.chem.shredder with parameters of type TorsionDescriptor Constructor Description Fragment3D(java.lang.String idcode, java.lang.String coords, TorsionDescriptor td, int[] exitAtoms)
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