Package qsardes.molecule

package qsardes.molecule

Class	Description
AbstractMoleculeBuilder	Builds a molecular representation.
CustomEdge	JGraphT customized edge.
Molecule	Clones the internal molecular representation of a MoleculeBuilder object and adds manipulators and calculators.
Molecule.IntrState	Stores the atomic intrinsic state, sigma and valence electrons count.
MoleculeBuilderQsarME	This class builds a QSAR-ME Profiler compliant molecular representation.
MoleculeBuilderQsarWB	This class builds a QSAR-WB Descriptors compliant molecular representation.