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

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.

Classes [hide private]
  Descriptor
Descriptor(func, cast_type, label, key)
  Neighbors
Neighbors(chi2, chi3, chi4, chi5)
  TopoError
Error raised when unable to calculate topological descriptor
  TopologicalDescriptors
Functions [hide private]
 
cached_topo_descriptor(func)
Decorator to extract previously calculated descriptor value from cached descriptors dictionary.
 
requires_multiple_heavy_atoms(func)
Decorator to raise TopoError for single atom in st
 
check_canvas_license()
Check that a CANVAS_FULL license is available to use
 
pairwise(iterable)
s -> (s0,s1), (s1,s2), (s2, s3), ...
 
ij_off_diagonal(n)
 
ij_upper_triangle(n)
 
valence_electron_map()
Creates a map of atom types to valence electrons
 
principal_quantum_number(atom)
Variables [hide private]
  logger = log.get_output_logger(__file__)
  TOPO_DESCRIPTORS_PRODUCT = 'desc'
  __package__ = 'schrodinger.application.canvas'
Function Details [hide private]

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

requires_multiple_heavy_atoms(func)

 

Decorator to raise TopoError for single atom in st

Decorators:
  • @decorator