Package org.openscience.cdk.modeling.builder3d

package org.openscience.cdk.modeling.builder3d

Classes

Class	Description
AtomPlacer3D	Place aliphatic chains with Z matrix method.
AtomTetrahedralLigandPlacer3D	A set of static utility classes for geometric calculations on Atoms.
ForceFieldConfigurator	Reads in a force field configuration file, set the atom types into a vector, and the data into a hashtable Therefore, it uses the class MM2BasedParameterSetReader.
MM2BasedAtomTypePattern	Class stores hose code patterns to identify mm2 force field atom types.
MM2BasedParameterSetReader	AtomType list configurator that uses the ParameterSet originally defined in mm2.prm from tinker.
MMFF94BasedAtomTypePattern	Deprecated. Mmff is faster more robust and fully validated
MMFF94BasedParameterSetReader	AtomType list configurator that uses the ParameterSet originally defined in mmff94.prm from moe.
MMFF94ParametersCall	Set the right atoms order to get the parameters.
ModelBuilder3D	The main class to generate the 3D coordinates of a molecule ModelBuilder3D.
TemplateExtractor	Helper class that help setup a template library of CDK's Builder3D.
TemplateHandler3D	Helper class for ModelBuilder3D.