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Chuỗi bài: AI for Chemistry python 34 dòng · Cập nhật 2026-02-11

__init__.py

AI for Chemistry/code/chemprop_VP-main (1)/chemprop_VP-main/chemprop/features/__init__.py

from .features_generators import get_available_features_generators, get_features_generator, \
    morgan_binary_features_generator, morgan_counts_features_generator, rdkit_2d_features_generator, \
    rdkit_2d_normalized_features_generator, register_features_generator
from .featurization import atom_features, bond_features, BatchMolGraph, get_atom_fdim, get_bond_fdim, mol2graph, \
    MolGraph, onek_encoding_unk, set_extra_atom_fdim, set_extra_bond_fdim, set_reaction, set_explicit_h, \
    is_reaction, is_explicit_h, mol2morgan
from .utils import load_features, save_features, load_valid_atom_or_bond_features

__all__ = [
    'get_available_features_generators',
    'get_features_generator',
    'morgan_binary_features_generator',
    'morgan_counts_features_generator',
    'rdkit_2d_features_generator',
    'rdkit_2d_normalized_features_generator',
    'atom_features',
    'bond_features',
    'BatchMolGraph',
    'get_atom_fdim',
    'set_extra_atom_fdim',
    'get_bond_fdim',
    'set_extra_bond_fdim',
    'set_explicit_h',
    'set_reaction',
    'is_reaction',
    'is_explicit_h',
    'mol2graph',
    'mol2morgan',
    'MolGraph',
    'onek_encoding_unk',
    'load_features',
    'save_features',
    'load_valid_atom_or_bond_features'
]

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