Module which computes topological descriptors.
The details of the descriptors implemented here is taken from
"Handbook of Molecular Descriptors by Mannhols, Kubinyi and
Timmerman".
Copyright Schrodinger, LLC. All rights reserved.
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cached_topo_descriptor(func)
Decorator to extract previously calculated descriptor value from
cached descriptors dictionary. |
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check_canvas_license()
Check that a CANVAS_FULL license is available to use |
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pairwise(iterable)
s -> (s0,s1), (s1,s2), (s2, s3), ... |
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valence_electron_map()
Creates a map of atom types to valence electrons |
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principal_quantum_number(atom) |
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