Class | Description |
---|---|
AtomSignature |
The signature [Faulon, J. L., Visco, D. P., and Pophale, R. S., The signature molecular descriptor. 1. Using extended
valence sequences in QSAR and QSPR studies., Journal of Chemical Information and Computer
Sciences, 2003, 43:707-720, Faulon, J. L., Collins, M. J., and Carr, R. D., The Signature Molecular Descriptor. 4. Canonizing Molecules
Using Extended Valence Sequences, Journal of Chemical Information and Computer
Sciences, 2004, 44:427-436] for a molecule rooted at a particular
atom.
|
MoleculeFromSignatureBuilder |
Builds a molecule from a signature.
|
MoleculeSignature |
A molecule signature is a way to produce
AtomSignature s and to get
the canonical [Faulon, J. L., Collins, M. J., and Carr, R. D., The Signature Molecular Descriptor. 4. Canonizing Molecules
Using Extended Valence Sequences, Journal of Chemical Information and Computer
Sciences, 2004, 44:427-436] 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.
|
Copyright © 2017. All Rights Reserved.