mordred.AcidBase module¶

class mordred.AcidBase.AcidicGroupCount[source]¶

Bases: mordred._acid_base.SmartsCountBase

acidic group count descriptor.

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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶: alias of int

class mordred.AcidBase.BasicGroupCount[source]¶

Bases: mordred._acid_base.SmartsCountBase

basic group count descriptor.

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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶: alias of int