mordred.EState module¶

class mordred.EState.AtomTypeEState(type='count', estate='sLi')[source]¶

Bases: EStateBase

atom type e-state descriptor.

Parameters:

type (str) – one of aggr_types
estate (str) – one of es_types

Returns:

NaN when type in [“min”, “max”] and \(N_{\rm X} = 0\)

References

doi:10.1021/ci00028a014

since = <Version('1.0.0')>¶

description()[source]¶

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')¶

property rtype¶

Return type.

“count”: int
“other”: float

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 = ('type', 'estate')¶

require_3D = False¶

require_connected = False¶

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict