gt4sd.domains.materials package

Types, classes, validation, etc. for the material domain.

Submodules:

• gt4sd.domains.materials.protein_encoding module

Summary

Reference

class MoleculeFormat(value)

Bases: str, Enum

An enumeration.

__dict__ = mappingproxy({'_generate_next_value_': <function Enum._generate_next_value_>, '__module__': 'gt4sd.domains.materials', '__doc__': 'An enumeration.', '__dict__': <attribute '__dict__' of 'MoleculeFormat' objects>, '__weakref__': <attribute '__weakref__' of 'MoleculeFormat' objects>, '_member_names_': ['selfies', 'smiles', 'copolymer'], '_member_map_': {'selfies': <MoleculeFormat.selfies: 'SELFIES'>, 'smiles': <MoleculeFormat.smiles: 'SMILES'>, 'copolymer': <MoleculeFormat.copolymer: 'Copolymer'>}, '_member_type_': <class 'str'>, '_value2member_map_': {'SELFIES': <MoleculeFormat.selfies: 'SELFIES'>, 'SMILES': <MoleculeFormat.smiles: 'SMILES'>, 'Copolymer': <MoleculeFormat.copolymer: 'Copolymer'>}, 'selfies': <MoleculeFormat.selfies: 'SELFIES'>, 'smiles': <MoleculeFormat.smiles: 'SMILES'>, 'copolymer': <MoleculeFormat.copolymer: 'Copolymer'>, '__repr__': <function Enum.__repr__>, '__str__': <function Enum.__str__>, '__format__': <function Enum.__format__>, '__new__': <function Enum.__new__>, '__annotations__': {}})

__doc__ = 'An enumeration.'

__module__ = 'gt4sd.domains.materials'

__weakref__

list of weak references to the object (if defined)

_generate_next_value_(start, count, last_values)

Generate the next value when not given.

name: the name of the member start: the initial start value or None count: the number of existing members last_value: the last value assigned or None

_member_map_ = {'copolymer': MoleculeFormat.copolymer, 'selfies': MoleculeFormat.selfies, 'smiles': MoleculeFormat.smiles}

_member_names_ = ['selfies', 'smiles', 'copolymer']

_member_type_

alias of str

_value2member_map_ = {'Copolymer': MoleculeFormat.copolymer, 'SELFIES': MoleculeFormat.selfies, 'SMILES': MoleculeFormat.smiles}

copolymer = 'Copolymer'

selfies = 'SELFIES'

smiles = 'SMILES'

validate_copolymer(copolymers_list)

Validate copolymers.

Parameters

copolymers_list (List[str]) – list of Copolymer representing molecules.

Return type

Tuple[List[str], List[int]]

Returns

a tuple containing RDKit molecules and valid indexes.

validate_molecules(pattern_list, input_type)

Validate molecules.

Parameters

• pattern_list (List[str]) – list of patterns representing molecules.

• input_type (str) – type of patter (SELFIES, SMILES OR Copolymer).

Return type

Tuple[List[Any], List[int]]

Returns

a tuple containing RDKit molecules and valid indexes.

validate_selfies(selfies_list)

Validate molecules.

Parameters

selfies_list (List[str]) – list of SELFIES representing molecules.

Return type

Tuple[List[str], List[int]]

Returns

a tuple containing RDKit molecules and valid indexes.

validate_smiles(smiles_list)

Validate molecules.

Parameters

smiles_list (List[str]) – list of SMILES representing molecules.

Return type

Tuple[List[Mol], List[int]]

Returns

a tuple containing RDKit molecules and valid indexes.