mordred.FragmentComplexity module¶

class mordred.FragmentComplexity.FragmentComplexity[source]¶

Bases: mordred._base.descriptor.Descriptor

fragment complexity descriptor.

\[{\rm fragCpx} = \left| B^2 - A^2 + A \right| + \frac{H}{100}\]

where \(A\) is number of atoms, \(B\) is number of bonds, \(H\) is number of hetero atoms

References

• [NNG+06]

explicit_hydrogens = False¶

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