Chainer Chemistry
v0.4.0
Contents
Installation
Tutorial
Contribution guide
Development policy
API Reference
Chainer Chemistry
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Index
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A
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B
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C
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D
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E
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G
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I
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M
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__init__() (chainer_chemistry.dataset.indexer.BaseFeatureIndexer method)
(chainer_chemistry.dataset.indexer.BaseIndexer method)
(chainer_chemistry.dataset.indexers.NumpyTupleDatasetFeatureIndexer method)
(chainer_chemistry.dataset.parsers.BaseParser method)
(chainer_chemistry.dataset.parsers.CSVFileParser method)
(chainer_chemistry.dataset.parsers.DataFrameParser method)
(chainer_chemistry.dataset.parsers.SDFFileParser method)
(chainer_chemistry.dataset.parsers.SmilesParser method)
(chainer_chemistry.dataset.preprocessors.AtomicNumberPreprocessor method)
(chainer_chemistry.dataset.preprocessors.BasePreprocessor method)
(chainer_chemistry.dataset.preprocessors.ECFPPreprocessor method)
(chainer_chemistry.dataset.preprocessors.GGNNPreprocessor method)
(chainer_chemistry.dataset.preprocessors.MolPreprocessor method)
(chainer_chemistry.dataset.preprocessors.NFPPreprocessor method)
(chainer_chemistry.dataset.preprocessors.SchNetPreprocessor method)
(chainer_chemistry.dataset.preprocessors.WeaveNetPreprocessor method)
(chainer_chemistry.dataset.splitters.RandomSplitter method)
(chainer_chemistry.dataset.splitters.ScaffoldSplitter method)
(chainer_chemistry.dataset.splitters.StratifiedSplitter method)
(chainer_chemistry.datasets.NumpyTupleDataset method)
(chainer_chemistry.iterators.BalancedSerialIterator method)
(chainer_chemistry.iterators.IndexIterator method)
(chainer_chemistry.links.EmbedAtomID method)
(chainer_chemistry.links.GraphLinear method)
(chainer_chemistry.models.BaseForwardModel method)
(chainer_chemistry.models.Classifier method)
(chainer_chemistry.models.GGNN method)
(chainer_chemistry.models.MLP method)
(chainer_chemistry.models.NFP method)
(chainer_chemistry.models.Regressor method)
(chainer_chemistry.models.SchNet method)
(chainer_chemistry.models.WeaveNet method)
(chainer_chemistry.training.extensions.batch_evaluator.BatchEvaluator method)
(chainer_chemistry.training.extensions.prc_auc_evaluator.PRCAUCEvaluator method)
(chainer_chemistry.training.extensions.roc_auc_evaluator.ROCAUCEvaluator method)
_device (chainer_chemistry.models.BaseForwardModel attribute)
A
accfun (chainer_chemistry.models.Classifier attribute)
AtomicNumberPreprocessor (class in chainer_chemistry.dataset.preprocessors)
B
BalancedSerialIterator (class in chainer_chemistry.iterators)
BaseFeatureIndexer (class in chainer_chemistry.dataset.indexer)
BaseForwardModel (class in chainer_chemistry.models)
BaseIndexer (class in chainer_chemistry.dataset.indexer)
BaseParser (class in chainer_chemistry.dataset.parsers)
BasePreprocessor (class in chainer_chemistry.dataset.preprocessors)
BatchEvaluator (class in chainer_chemistry.training.extensions.batch_evaluator)
C
Classifier (class in chainer_chemistry.models)
compute_metrics (chainer_chemistry.models.Classifier attribute)
(chainer_chemistry.models.Regressor attribute)
concat_mols() (in module chainer_chemistry.dataset.converters)
construct_adj_matrix() (in module chainer_chemistry.dataset.preprocessors)
construct_atomic_number_array() (in module chainer_chemistry.dataset.preprocessors)
converter (chainer_chemistry.training.extensions.prc_auc_evaluator.PRCAUCEvaluator attribute)
(chainer_chemistry.training.extensions.roc_auc_evaluator.ROCAUCEvaluator attribute)
CSVFileParser (class in chainer_chemistry.dataset.parsers)
D
DataFrameParser (class in chainer_chemistry.dataset.parsers)
device (chainer_chemistry.training.extensions.prc_auc_evaluator.PRCAUCEvaluator attribute)
(chainer_chemistry.training.extensions.roc_auc_evaluator.ROCAUCEvaluator attribute)
E
ECFPPreprocessor (class in chainer_chemistry.dataset.preprocessors)
EmbedAtomID (class in chainer_chemistry.links)
eval_func (chainer_chemistry.training.extensions.prc_auc_evaluator.PRCAUCEvaluator attribute)
(chainer_chemistry.training.extensions.roc_auc_evaluator.ROCAUCEvaluator attribute)
eval_hook (chainer_chemistry.training.extensions.prc_auc_evaluator.PRCAUCEvaluator attribute)
(chainer_chemistry.training.extensions.roc_auc_evaluator.ROCAUCEvaluator attribute)
G
get_molnet_dataframe() (in module chainer_chemistry.datasets.molnet)
get_molnet_dataset() (in module chainer_chemistry.datasets.molnet)
get_qm9() (in module chainer_chemistry.datasets.qm9)
get_tox21() (in module chainer_chemistry.datasets.tox21)
GGNN (class in chainer_chemistry.models)
GGNNPreprocessor (class in chainer_chemistry.dataset.preprocessors)
GraphLinear (class in chainer_chemistry.links)
I
ignore_labels (chainer_chemistry.training.extensions.prc_auc_evaluator.PRCAUCEvaluator attribute)
(chainer_chemistry.training.extensions.roc_auc_evaluator.ROCAUCEvaluator attribute)
IndexIterator (class in chainer_chemistry.iterators)
L
loss (chainer_chemistry.models.Classifier attribute)
(chainer_chemistry.models.Regressor attribute)
lossfun (chainer_chemistry.models.Classifier attribute)
(chainer_chemistry.models.Regressor attribute)
M
matmul() (in module chainer_chemistry.functions)
mean_absolute_error() (in module chainer_chemistry.functions)
mean_squared_error() (in module chainer_chemistry.functions)
metrics (chainer_chemistry.models.Classifier attribute)
(chainer_chemistry.models.Regressor attribute)
MLP (class in chainer_chemistry.models)
MolFeatureExtractionError
MolPreprocessor (class in chainer_chemistry.dataset.preprocessors)
N
NFP (class in chainer_chemistry.models)
NFPPreprocessor (class in chainer_chemistry.dataset.preprocessors)
NumpyTupleDataset (class in chainer_chemistry.datasets)
NumpyTupleDatasetFeatureIndexer (class in chainer_chemistry.dataset.indexers)
P
pos_labels (chainer_chemistry.training.extensions.prc_auc_evaluator.PRCAUCEvaluator attribute)
(chainer_chemistry.training.extensions.roc_auc_evaluator.ROCAUCEvaluator attribute)
PRCAUCEvaluator (class in chainer_chemistry.training.extensions.prc_auc_evaluator)
predictor (chainer_chemistry.models.Classifier attribute)
(chainer_chemistry.models.Regressor attribute)
R
RandomSplitter (class in chainer_chemistry.dataset.splitters)
Regressor (class in chainer_chemistry.models)
ROCAUCEvaluator (class in chainer_chemistry.training.extensions.roc_auc_evaluator)
S
ScaffoldSplitter (class in chainer_chemistry.dataset.splitters)
SchNet (class in chainer_chemistry.models)
SchNetPreprocessor (class in chainer_chemistry.dataset.preprocessors)
SDFFileParser (class in chainer_chemistry.dataset.parsers)
SmilesParser (class in chainer_chemistry.dataset.parsers)
StratifiedSplitter (class in chainer_chemistry.dataset.splitters)
T
type_check_num_atoms() (in module chainer_chemistry.dataset.preprocessors)
W
WeaveNet (class in chainer_chemistry.models)
WeaveNetPreprocessor (class in chainer_chemistry.dataset.preprocessors)
Y
y (chainer_chemistry.models.Classifier attribute)
(chainer_chemistry.models.Regressor attribute)
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