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.
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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