mordred.AtomCount module¶

class mordred.AtomCount.AtomCount(type='Atom')[source]¶

Bases: Descriptor

atom count descriptor.

Parameters:

type (str) –

type to count.

”Atom”
”HeavyAtom”
”Spiro”
”Bridgehead”
”Hetero”
”X” - all halogen
element symbol

since = <Version('1.0.0')>¶

description()[source]¶

property explicit_hydrogens¶: Require explicit_hydrogens when type is “H” or “Atom”.

rtype¶: alias of int

property config¶

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 = ('type',)¶

require_3D = False¶

require_connected = False¶

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict