mordred.HydrogenBond module

class mordred.HydrogenBond.HBondAcceptor

Bases: mordred.HydrogenBond.HBondBase

hydrogen bond acceptor descriptor(rdkit wrapper).

explicit_hydrogens = False

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

get_parameter_dict()

kekulize = False

parameter_names = ()

require_3D = False

require_connected = False

rtype

alias of int

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict

class mordred.HydrogenBond.HBondDonor

Bases: mordred.HydrogenBond.HBondBase

hydrogen bond donor descriptor(rdkit wrapper).

explicit_hydrogens = False

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

get_parameter_dict()

kekulize = False

parameter_names = ()

require_3D = False

require_connected = False

rtype

alias of int

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict