mordred.Chi module¶
-
class
mordred.Chi.
Chi
(type='path', order=0, prop='d', averaged=False)[source]¶ Bases:
mordred.Chi.ChiBase
chi descriptor.
- Parameters
type (str) – one of chi_types
prop (str or function) – atomic properties
averaged (bool) – averaged by number of subgraphs
- Returns
NaN when
any atomic properties <= 0
averaged and \(N_{\chi} = 0\)
-
since
= StrictVersion ('1.0')¶
-
chi_types
= ('path', 'cluster', 'path_cluster', 'chain')¶
-
rtype
¶ alias of
builtins.float
-
config
¶
-
explicit_hydrogens
= False¶
-
classmethod
from_json
(obj)¶ Create Descriptor instance from json dict.
- Parameters
obj (dict) – descriptor dict
- Returns
descriptor
- Return type
-
get_3D_mol
()¶
-
get_parameter_dict
()¶
-
kekulize
= False¶
-
parameter_names
= ('type', 'order', 'prop', 'averaged')¶
-
require_3D
= False¶
-
require_connected
= False¶