mordred.EState module¶
-
class
mordred.EState.
AtomTypeEState
(type='count', estate='sLi')[source]¶ Bases:
mordred.EState.EStateBase
atom type e-state descriptor.
- Parameters
- Returns
NaN when type in [“min”, “max”] and \(N_{\rm X} = 0\)
- References
-
since
= StrictVersion ('1.0')¶
-
aggr_types
= ('count', 'sum', 'max', 'min')¶
-
es_types
= ('sLi', 'ssBe', 'ssssBe', 'ssBH', 'sssB', 'ssssB', 'sCH3', 'dCH2', 'ssCH2', 'tCH', 'dsCH', 'aaCH', 'sssCH', 'ddC', 'tsC', 'dssC', 'aasC', 'aaaC', 'ssssC', 'sNH3', 'sNH2', 'ssNH2', 'dNH', 'ssNH', 'aaNH', 'tN', 'sssNH', 'dsN', 'aaN', 'sssN', 'ddsN', 'aasN', 'ssssN', 'sOH', 'dO', 'ssO', 'aaO', 'sF', 'sSiH3', 'ssSiH2', 'sssSiH', 'ssssSi', 'sPH2', 'ssPH', 'sssP', 'dsssP', 'sssssP', 'sSH', 'dS', 'ssS', 'aaS', 'dssS', 'ddssS', 'sCl', 'sGeH3', 'ssGeH2', 'sssGeH', 'ssssGe', 'sAsH2', 'ssAsH', 'sssAs', 'sssdAs', 'sssssAs', 'sSeH', 'dSe', 'ssSe', 'aaSe', 'dssSe', 'ddssSe', 'sBr', 'sSnH3', 'ssSnH2', 'sssSnH', 'ssssSn', 'sI', 'sPbH3', 'ssPbH2', 'sssPbH', 'ssssPb')¶
-
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', 'estate')¶
-
require_3D
= False¶
-
require_connected
= False¶