Package org.openscience.cdk.signature

package org.openscience.cdk.signature

Related Packages

Package	Description
org.openscience.cdk

Classes

Class	Description
AtomSignature	The signature [Faulon, J. L., Visco, D. P., and Pophale, R. S.. Journal of Chemical Information and Computer Sciences. 2003. 43, Faulon, J. L., Collins, M. J., and Carr, R. D.. Journal of Chemical Information and Computer Sciences. 2004. 44] for a molecule rooted at a particular atom.
MoleculeFromSignatureBuilder	Builds a molecule from a signature.
MoleculeSignature	A molecule signature is a way to produce AtomSignatures and to get the canonical [Faulon, J. L., Collins, M. J., and Carr, R. D.. Journal of Chemical Information and Computer Sciences. 2004. 44] signature string for a molecule.
Orbit	A list of atom indices, and the label of the orbit.
SignatureQuotientGraph	A signature quotient graph has a vertex for every signature symmetry class and an edge for each bond in the molecule between atoms in their class.