CIMtools
latest
CIMtools.applicability_domain package
CIMtools.model_selection package
CIMtools.metrics package
CIMtools.datasets package
CIMtools.preprocessing package
CIMtools.preprocessing.standardize package
Metric constants conversion
Applicability domains for models predicting properties of chemical reactions
Cross-validation strategies in QSPR modelling of chemical reactions
CIMtools
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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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L
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M
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P
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R
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S
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T
B
balanced_accuracy_score_with_ad() (in module CIMtools.metrics)
Box (class in CIMtools.applicability_domain)
C
CGR (class in CIMtools.preprocessing)
CGRToMatrix (class in CIMtools.preprocessing)
CIMtools.applicability_domain
module
CIMtools.datasets
module
CIMtools.metrics
module
CIMtools.model_selection
module
CIMtools.preprocessing
module
CIMtools.preprocessing.standardize
module
Conditions (class in CIMtools.preprocessing)
ConditionsToDataFrame (class in CIMtools.preprocessing)
D
delete_work_path() (CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
DictToConditions (class in CIMtools.preprocessing)
E
EquationTransformer (class in CIMtools.preprocessing)
F
finalize() (CIMtools.preprocessing.Fragmentor method)
fit() (CIMtools.applicability_domain.Box method)
(CIMtools.applicability_domain.GPR_AD method)
(CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.ReactionTypeControl method)
(CIMtools.applicability_domain.SimilarityDistance method)
(CIMtools.applicability_domain.TwoClassClassifiers method)
(CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
fit_transform() (CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
Fragmentor (class in CIMtools.preprocessing)
FragmentorFingerprint (class in CIMtools.preprocessing)
G
get_feature_names() (CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.SolventVectorizer method)
get_metadata_routing() (CIMtools.applicability_domain.Box method)
(CIMtools.applicability_domain.GPR_AD method)
(CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.ReactionTypeControl method)
(CIMtools.applicability_domain.SimilarityDistance method)
(CIMtools.applicability_domain.TwoClassClassifiers method)
(CIMtools.model_selection.LeaveOneGroupOut method)
(CIMtools.model_selection.TransformationOut method)
(CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
get_n_splits() (CIMtools.model_selection.LeaveOneGroupOut method)
(CIMtools.model_selection.TransformationOut method)
get_params() (CIMtools.applicability_domain.Box method)
(CIMtools.applicability_domain.GPR_AD method)
(CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.ReactionTypeControl method)
(CIMtools.applicability_domain.SimilarityDistance method)
(CIMtools.applicability_domain.TwoClassClassifiers method)
(CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
GPR_AD (class in CIMtools.applicability_domain)
L
LeaveOneGroupOut (class in CIMtools.model_selection)
Leverage (class in CIMtools.applicability_domain)
load_da() (in module CIMtools.datasets)
load_e2() (in module CIMtools.datasets)
load_nicklaus_tautomers() (in module CIMtools.datasets)
load_sn2() (in module CIMtools.datasets)
M
module
CIMtools.applicability_domain
CIMtools.datasets
CIMtools.metrics
CIMtools.model_selection
CIMtools.preprocessing
CIMtools.preprocessing.standardize
molconvert_chemaxon() (in module CIMtools.datasets)
MoleculesToMatrix (class in CIMtools.preprocessing)
P
partial_fit() (CIMtools.preprocessing.Fragmentor method)
predict() (CIMtools.applicability_domain.Box method)
(CIMtools.applicability_domain.GPR_AD method)
(CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.ReactionTypeControl method)
(CIMtools.applicability_domain.SimilarityDistance method)
(CIMtools.applicability_domain.TwoClassClassifiers method)
predict_proba() (CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.SimilarityDistance method)
pressure (CIMtools.preprocessing.Conditions property)
R
RDTool (class in CIMtools.preprocessing)
(class in CIMtools.preprocessing.standardize)
ReactionTypeControl (class in CIMtools.applicability_domain)
rmse_score_with_ad() (in module CIMtools.metrics)
rtc_env_selection() (in module CIMtools.model_selection)
S
score() (CIMtools.applicability_domain.Box method)
(CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.ReactionTypeControl method)
(CIMtools.applicability_domain.SimilarityDistance method)
set_fit_request() (CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
set_output() (CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
set_params() (CIMtools.applicability_domain.Box method)
(CIMtools.applicability_domain.GPR_AD method)
(CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.ReactionTypeControl method)
(CIMtools.applicability_domain.SimilarityDistance method)
(CIMtools.applicability_domain.TwoClassClassifiers method)
(CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
set_partial_fit_request() (CIMtools.preprocessing.Fragmentor method)
set_score_request() (CIMtools.applicability_domain.Box method)
(CIMtools.applicability_domain.Leverage method)
(CIMtools.applicability_domain.ReactionTypeControl method)
(CIMtools.applicability_domain.SimilarityDistance method)
set_transform_request() (CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
set_work_path() (CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
SimilarityDistance (class in CIMtools.applicability_domain)
solvents (CIMtools.preprocessing.Conditions property)
SolventVectorizer (class in CIMtools.preprocessing)
split() (CIMtools.model_selection.LeaveOneGroupOut method)
(CIMtools.model_selection.TransformationOut method)
StandardizeCGR (class in CIMtools.preprocessing)
(class in CIMtools.preprocessing.standardize)
T
tanimoto_kernel() (in module CIMtools.metrics)
temperature (CIMtools.preprocessing.Conditions property)
transform() (CIMtools.preprocessing.CGR method)
(CIMtools.preprocessing.CGRToMatrix method)
(CIMtools.preprocessing.ConditionsToDataFrame method)
(CIMtools.preprocessing.DictToConditions method)
(CIMtools.preprocessing.EquationTransformer method)
(CIMtools.preprocessing.Fragmentor method)
(CIMtools.preprocessing.FragmentorFingerprint method)
(CIMtools.preprocessing.MoleculesToMatrix method)
(CIMtools.preprocessing.RDTool method)
(CIMtools.preprocessing.SolventVectorizer method)
(CIMtools.preprocessing.standardize.RDTool method)
(CIMtools.preprocessing.standardize.StandardizeCGR method)
(CIMtools.preprocessing.StandardizeCGR method)
transform_bitset() (CIMtools.preprocessing.FragmentorFingerprint method)
TransformationOut (class in CIMtools.model_selection)
TwoClassClassifiers (class in CIMtools.applicability_domain)
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