mordred.HydrogenBond module¶

class mordred.HydrogenBond.HBondAcceptor[source]¶

Bases: mordred.HydrogenBond.HBondBase

hydrogen bond acceptor descriptor(rdkit wrapper).

parameters()[source]¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

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

rtype¶

alias of int

class mordred.HydrogenBond.HBondDonor[source]¶

Bases: mordred.HydrogenBond.HBondBase

hydrogen bond donor descriptor(rdkit wrapper).

parameters()[source]¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

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

rtype¶

alias of int