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.
Builds a molecule from a signature.
A molecule signature is a way to produce
A list of atom indices, and the label of the orbit.
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.
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