mordred package¶

modred descriptor calculator.

class mordred.Descriptor[source]¶

Bases: object

abstract base class of descriptors.

as_argument¶

argument representation of descriptor

calculate(mol)[source]¶

calculate descriptor value.

(abstract method)

coord¶

get 3D coordinate

dependencies()[source]¶

descriptor dependencies.

Return type:	{str: (Descriptor or None)} or None

explicit_hydrogens = True¶

fail(exception)[source]¶

raise known exception and return missing value

classmethod is_descriptor_class(desc)[source]¶

check calculatable descriptor class or not.

Return type:	bool

kekulize = False¶

mol¶

get molecule

parameters()[source]¶

get __init__ arguments of this descriptor instance.

(abstract method)

classmethod preset()[source]¶

generate preset descriptor instances.

Return type:	iterable

require_3D = False¶

require_connected = False¶

rethrow_na(exception)[source]¶

treat any exceptions as known exception

rethrow_zerodiv()[source]¶

treat zero div as known exception

rtype = None¶

class mordred.Calculator(descs=[], ignore_3D=False)[source]¶

Bases: object

descriptor calculator.

Parameters:	descs – see register() method

descriptors¶

all descriptors.

you can get/set/delete descriptor.

echo(s, file=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='UTF-8'>, end='\n')[source]¶

output message

map(mols, nproc=None, nmols=None, quiet=False, ipynb=False, id=-1)[source]¶

calculate descriptors over mols.

Parameters:	mols (Iterable (Mol)) – moleculars nproc (int or None) – number of process. None is multiprocessing.cpu_count() nmols (None or int) – number of all mols for display progress bar quiet (bool) – suppress progress bar ipynb (bool) – use ipython notebook progress bar id (int) – conformer id
Return type:	Iterator [scalar]

pandas(mols, nproc=None, nmols=None, quiet=False, ipynb=False, id=-1)[source]¶

calculate descriptors over mols.

Parameters:	mol_name (str) – molecular column name
Return type:	pandas.DataFrame

register(desc, ignore_3D=False)[source]¶

register descriptors.

Parameters:	desc (module, Descriptor class/instance or Iterable) – descriptors to register module: Descriptors in module Descriptor class: use Descriptor.preset()

mordred.all_descriptors()[source]¶

yield all descriptor modules.

Returns:	all modules
Return type:	Iterator (Descriptor)

mordred.get_descriptors_from_module(mdl)[source]¶

get descriptors from module.

Parameters:	mdl (module) – module to search
Return type:	[Descriptor]