mordred.TopologicalCharge module

class mordred.TopologicalCharge.TopologicalCharge(type='global', order=10)[source]

Bases: mordred._base.descriptor.Descriptor

topological charge descriptor.

Parameters:
  • type (str) –
    • ‘sum’: sum of order-distance atom pairs coefficient
    • ‘mean’: mean of order-distance atom pairs coefficient
    • ‘global’: sum of mean-topoCharge over 0 to order
  • order (int) – int
References
explicit_hydrogens = False
tc_types = ('global', 'mean', 'raw')
parameters()[source]
rtype

alias of float

as_argument

argument representation of descriptor

coord

get 3D coordinate

fail(exception)

raise known exception and return missing value

kekulize = False
mol

get molecule

require_3D = False
require_connected = False
rethrow_na(exception)

treat any exceptions as known exception

rethrow_zerodiv()

treat zero div as known exception