mordred.HydrogenBond module

class mordred.HydrogenBond.HBondAcceptor[source]

Bases: HBondBase

hydrogen bond acceptor descriptor(rdkit wrapper).

since = <Version('1.0.0')>
description()[source]
property config
explicit_hydrogens = False
classmethod from_json(obj)

Create Descriptor instance from json dict.

Parameters:

obj (dict) – descriptor dict

Returns:

descriptor

Return type:

Descriptor

get_3D_mol()
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[source]

Bases: HBondBase

hydrogen bond donor descriptor(rdkit wrapper).

since = <Version('1.0.0')>
description()[source]
property config
explicit_hydrogens = False
classmethod from_json(obj)

Create Descriptor instance from json dict.

Parameters:

obj (dict) – descriptor dict

Returns:

descriptor

Return type:

Descriptor

get_3D_mol()
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