mordred.AcidBase module¶

class mordred.AcidBase.AcidicGroupCount[source]¶

Bases: mordred.AcidBase.SmartsCountBase

acidic group count descriptor.

SMARTS = ('[O;H1]-[C,S,P]=O', '[*;-;!$(*~[*;+])]', '[NH](S(=O)=O)C(F)(F)F', 'n1nnnc1')¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of int

class mordred.AcidBase.BasicGroupCount[source]¶

Bases: mordred.AcidBase.SmartsCountBase

basic group count descriptor.

SMARTS = ('[NH2]-[CX4]', '[NH](-[CX4])-[CX4]', 'N(-[CX4])(-[CX4])-[CX4]', '[*;+;!$(*~[*;-])]', 'N=C-N', 'N-C=N')¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of int