qsarKit
User Guide
Installation
Quickstart Guide for qsarKit
Package Reference
Preprocessing
Gan
Models
Utils
Visualizer
Developer Guide
Open source code repository
qsarKit Documentation
qsarKit
Index
Edit on GitHub
Index
B
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C
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D
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E
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F
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G
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H
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L
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M
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O
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P
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Q
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R
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S
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T
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V
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X
B
BaselineModel (class in qsar.models.baseline_model)
C
CatboostModel (class in qsar.models.catboost)
create_cv_folds() (qsar.utils.cross_validator.CrossValidator method)
cross_value_score() (qsar.utils.cross_validator.CrossValidator method)
CrossValidator (class in qsar.utils.cross_validator)
D
DEFAULT_MAX_ITER (qsar.models.baseline_model.BaselineModel attribute)
DEFAULT_RANDOM_STATE (qsar.models.baseline_model.BaselineModel attribute)
DEFAULT_TRIALS (qsar.utils.hyperparameter_optimizer.HyperParameterOptimizer attribute)
DescriptorsExtractor (class in qsar.gan.extract_descriptors)
determine_atom_count() (qsar.gan.gan_featurizer.QsarGanFeaturizer method)
display_atom_count_distribution() (qsar.utils.visualizer.Visualizer static method)
display_cv_folds() (qsar.utils.visualizer.Visualizer method)
display_data_cluster() (in module qsar.preprocessing.feature_selector)
(qsar.utils.visualizer.Visualizer method)
display_elbow() (in module qsar.preprocessing.feature_selector)
(qsar.utils.visualizer.Visualizer method)
display_model_performance() (qsar.utils.visualizer.Visualizer method)
display_true_vs_predicted() (qsar.utils.visualizer.Visualizer method)
draw_generated_molecules() (qsar.utils.visualizer.Visualizer static method)
E
ElasticnetModel (class in qsar.models.elasticnet)
evaluate_model_performance() (qsar.utils.cross_validator.CrossValidator method)
extract_descriptors() (qsar.gan.extract_descriptors.DescriptorsExtractor static method)
extract_dfs() (qsar.utils.extractor.Extractor method)
Extractor (class in qsar.utils.extractor)
F
FeatureSelector (class in qsar.preprocessing.feature_selector)
fit() (qsar.models.baseline_model.BaselineModel method)
(qsar.preprocessing.custom_preprocessing.HighCorrelationRemover method)
(qsar.preprocessing.custom_preprocessing.LowVarianceRemover method)
fit_predict() (qsar.gan.qsar_gan.QsarGan method)
G
get_correlation() (qsar.preprocessing.feature_selector.FeatureSelector method)
get_correlation_to_y() (qsar.preprocessing.feature_selector.FeatureSelector method)
get_df() (qsar.utils.extractor.Extractor method)
get_features() (qsar.gan.gan_featurizer.QsarGanFeaturizer method)
get_pipeline() (qsar.preprocessing.custom_preprocessing.PreprocessingPipeline method)
get_predictions() (qsar.utils.cross_validator.CrossValidator static method)
get_unique_smiles() (qsar.gan.gan_featurizer.QsarGanFeaturizer static method)
H
HighCorrelationRemover (class in qsar.preprocessing.custom_preprocessing)
HyperParameterOptimizer (class in qsar.utils.hyperparameter_optimizer)
L
LassoModel (class in qsar.models.lasso)
LowVarianceRemover (class in qsar.preprocessing.custom_preprocessing)
M
module
qsar.gan.extract_descriptors
qsar.gan.gan_featurizer
qsar.gan.qsar_gan
qsar.models.baseline_model
qsar.models.catboost
qsar.models.elasticnet
qsar.models.lasso
qsar.models.random_forest
qsar.models.ridge
qsar.models.xgboost
qsar.preprocessing.custom_preprocessing
qsar.preprocessing.feature_selector
qsar.utils.cross_validator
qsar.utils.extractor
qsar.utils.hyperparameter_optimizer
qsar.utils.visualizer
O
optimize() (qsar.utils.hyperparameter_optimizer.HyperParameterOptimizer method)
optimize_hyperparameters() (qsar.models.baseline_model.BaselineModel method)
(qsar.models.catboost.CatboostModel method)
(qsar.models.elasticnet.ElasticnetModel method)
(qsar.models.lasso.LassoModel method)
(qsar.models.random_forest.RandomForestModel method)
(qsar.models.ridge.RidgeModel method)
(qsar.models.xgboost.XgboostModel method)
P
predict() (qsar.models.baseline_model.BaselineModel method)
PreprocessingPipeline (class in qsar.preprocessing.custom_preprocessing)
Q
qsar.gan.extract_descriptors
module
qsar.gan.gan_featurizer
module
qsar.gan.qsar_gan
module
qsar.models.baseline_model
module
qsar.models.catboost
module
qsar.models.elasticnet
module
qsar.models.lasso
module
qsar.models.random_forest
module
qsar.models.ridge
module
qsar.models.xgboost
module
qsar.preprocessing.custom_preprocessing
module
qsar.preprocessing.feature_selector
module
qsar.utils.cross_validator
module
qsar.utils.extractor
module
qsar.utils.hyperparameter_optimizer
module
qsar.utils.visualizer
module
QsarGan (class in qsar.gan.qsar_gan)
QsarGanFeaturizer (class in qsar.gan.gan_featurizer)
R
RandomForestModel (class in qsar.models.random_forest)
remove_highly_correlated() (qsar.preprocessing.feature_selector.FeatureSelector method)
remove_low_variance() (qsar.preprocessing.feature_selector.FeatureSelector method)
remove_multicollinearity() (qsar.preprocessing.feature_selector.FeatureSelector method)
RidgeModel (class in qsar.models.ridge)
S
scale_data() (qsar.preprocessing.feature_selector.FeatureSelector method)
set_fit_request() (qsar.preprocessing.custom_preprocessing.HighCorrelationRemover method)
(qsar.preprocessing.custom_preprocessing.LowVarianceRemover method)
set_hyperparameters() (qsar.models.baseline_model.BaselineModel method)
set_transform_request() (qsar.preprocessing.custom_preprocessing.HighCorrelationRemover method)
(qsar.preprocessing.custom_preprocessing.LowVarianceRemover method)
split_x_y() (qsar.utils.extractor.Extractor method)
T
transform() (qsar.preprocessing.custom_preprocessing.HighCorrelationRemover method)
(qsar.preprocessing.custom_preprocessing.LowVarianceRemover method)
(qsar.preprocessing.feature_selector.FeatureSelector method)
V
Visualizer (class in qsar.utils.visualizer)
X
XgboostModel (class in qsar.models.xgboost)