Index

_

__call__() (BondIndexPreprocessor method) (ConcatDense method) (Gather method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (RBFExpansion method) (Reduce method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (Tile method) (Tokenizer method) (xTBPreprocessor method) (xTBSmilesPreprocessor method)

A

atom_classes (BondIndexPreprocessor property) (MolPreprocessor property) (SmilesBondIndexPreprocessor property) (SmilesPreprocessor property) (xTBPreprocessor property) (xTBSmilesPreprocessor property)

atom_features_v1() (in module nfp.preprocessing.features) atom_features_v2() (in module nfp.preprocessing.features)

B

batched_segment_op() (in module nfp.layers) bond_classes (BondIndexPreprocessor property) (MolPreprocessor property) (SmilesBondIndexPreprocessor property) (SmilesPreprocessor property) (xTBPreprocessor property) (xTBSmilesPreprocessor property)

bond_features_v1() (in module nfp.preprocessing.features) bond_features_v2() (in module nfp.preprocessing.features) bond_features_v3() (in module nfp.preprocessing.features) bond_features_wbo() (in module nfp.preprocessing.features) BondIndexPreprocessor (class in nfp.preprocessing.mol_preprocessor)

C

ConcatDense (class in nfp.layers) construct_feature_matrices() (BondIndexPreprocessor method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (xTBPreprocessor method) (xTBSmilesPreprocessor method)

create_nx_graph() (BondIndexPreprocessor method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (xTBPreprocessor method) (xTBSmilesPreprocessor method)

F

from_json() (BondIndexPreprocessor method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (xTBPreprocessor method) (xTBSmilesPreprocessor method)

G

Gather (class in nfp.layers) get_connectivity() (BondIndexPreprocessor static method) (MolPreprocessor static method) (Preprocessor static method) (PreprocessorMultiGraph static method) (PymatgenPreprocessor static method) (SmilesBondIndexPreprocessor static method) (SmilesPreprocessor static method) (xTBPreprocessor static method) (xTBSmilesPreprocessor static method) get_edge_features() (BondIndexPreprocessor method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (xTBPreprocessor method) (xTBSmilesPreprocessor method)

get_graph_features() (BondIndexPreprocessor method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (xTBPreprocessor method) (xTBSmilesPreprocessor method) get_node_features() (BondIndexPreprocessor method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (xTBPreprocessor method) (xTBSmilesPreprocessor method) get_ring_size() (in module nfp.preprocessing.features)

L

load_from_json() (in module nfp.preprocessing.preprocessor)

M

masked_log_cosh() (in module nfp.models.losses) masked_mean_absolute_error() (in module nfp.models.losses) masked_mean_squared_error() (in module nfp.models.losses) MissingDependencyException module nfp nfp.frameworks nfp.layers nfp.models nfp.models.losses nfp.preprocessing nfp.preprocessing.crystal_preprocessor nfp.preprocessing.features nfp.preprocessing.mol_preprocessor nfp.preprocessing.preprocessor nfp.preprocessing.tfrecord nfp.preprocessing.tokenizer nfp.preprocessing.xtb_preprocessor

MolPreprocessor (class in nfp.preprocessing.mol_preprocessor)

N

nfp module nfp.frameworks module nfp.layers module nfp.models module nfp.models.losses module nfp.preprocessing module nfp.preprocessing.crystal_preprocessor module

nfp.preprocessing.features module nfp.preprocessing.mol_preprocessor module nfp.preprocessing.preprocessor module nfp.preprocessing.tfrecord module nfp.preprocessing.tokenizer module nfp.preprocessing.xtb_preprocessor module

P

padding_values (BondIndexPreprocessor property) (MolPreprocessor property) (SmilesBondIndexPreprocessor property) (SmilesPreprocessor property) (xTBPreprocessor property) (xTBSmilesPreprocessor property)

Preprocessor (class in nfp.preprocessing.preprocessor) PreprocessorMultiGraph (class in nfp.preprocessing.preprocessor) PymatgenPreprocessor (class in nfp.preprocessing.crystal_preprocessor)

R

RBFExpansion (class in nfp.layers)

Reduce (class in nfp.layers)

S

serialize_value() (in module nfp.preprocessing.tfrecord)

SmilesBondIndexPreprocessor (class in nfp.preprocessing.mol_preprocessor) SmilesPreprocessor (class in nfp.preprocessing.mol_preprocessor)

T

tfrecord_features (BondIndexPreprocessor property) (MolPreprocessor property) (Preprocessor property) (PreprocessorMultiGraph property) (PymatgenPreprocessor property) (SmilesBondIndexPreprocessor property) (SmilesPreprocessor property) (xTBPreprocessor property) (xTBSmilesPreprocessor property) Tile (class in nfp.layers)

to_json() (BondIndexPreprocessor method) (MolPreprocessor method) (Preprocessor method) (PreprocessorMultiGraph method) (PymatgenPreprocessor method) (SmilesBondIndexPreprocessor method) (SmilesPreprocessor method) (xTBPreprocessor method) (xTBSmilesPreprocessor method) Tokenizer (class in nfp.preprocessing.tokenizer)

X

xTBPreprocessor (class in nfp.preprocessing.xtb_preprocessor)

xTBSmilesPreprocessor (class in nfp.preprocessing.xtb_preprocessor)