Package schrodinger :: Package application :: Package canvas :: Module topo_descriptors

Module topo_descriptors

Module which computes constitutional and topological descriptors, walk and path counts, and connectivity indices.

Details of the descriptors implemented here are taken from: "Handbook of Molecular Descriptors" by Mannhols, Kubinyi and Timmerman "Molecular Descriptors for Chemoinformatics, Vol. I", by Todeschini and Consonni

Classes

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Descriptor
Descriptor(func, cast_type, label, key)

TopoError
Error raised when unable to calculate topological descriptor

TopologicalDescriptors

Functions

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cached_topo_descriptor(func)
Decorator to extract previously calculated descriptor value from cached descriptors dictionary.

check_canvas_license()
Check that a CANVAS_FULL license is available to use

matrix_reciprocal(matrix)
Returns a matrix whose elements are the reciprocal of each of the elements of the original matrix.

pairwise(iterable)
s -> (s0,s1), (s1,s2), (s2, s3), ...

Variables

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logger = log.get_output_logger(__file__)

TOPO_DESCRIPTORS_PRODUCT = 'desc'

HEAVY_ATOM_MAX = 150

__package__ = 'schrodinger.application.canvas'

Function Details

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cached_topo_descriptor(func)

Decorator to extract previously calculated descriptor value from cached descriptors dictionary. If not available, the descriptor is calculated and stored for future reference.

Decorators:

@decorator

matrix_reciprocal(matrix)

Returns a matrix whose elements are the reciprocal of each of the elements of the original matrix. The diagonal of the matrix must be zeros, and the routine assumes that no other zeros exist in the matrix.