Index A | B | C | D | E | F | G | H | I | K | L | M | N | P | Q | R | S | T | V A AccessibleVolume (class in mofdscribe.featurizers.pore.geometric_properties) AcidGroupCounter (class in mofdscribe.featurizers.bu.smarts_matches) AdverserialValidator (class in mofdscribe.metrics.adverserial) AMD (class in mofdscribe.featurizers.chemistry.amd) APRDF (class in mofdscribe.featurizers.chemistry.aprdf) ARABGDataset (class in mofdscribe.datasets.arabg_dataset) ARCMOFDataset (class in mofdscribe.datasets.arcmof_dataset) Asphericity (class in mofdscribe.featurizers.bu.shape_featurizer) AtomCenteredPH (class in mofdscribe.featurizers.topology.atom_centered_ph) AtomCenteredPHSite (class in mofdscribe.featurizers.topology.atom_centered_ph) B BaseGroupCounter (class in mofdscribe.featurizers.bu.smarts_matches) BaseSplitter (class in mofdscribe.splitters.splitters) BenchResult (class in mofdscribe.bench.mofbench) BUFeaturizer (class in mofdscribe.featurizers.bu.bu_featurizer) BUMatch (class in mofdscribe.featurizers.bu.bu_matches) BWDataset (class in mofdscribe.datasets.bw_dataset) C CH4DCIDBench (class in mofdscribe.bench.ch4dc) check_fraction() (in module mofdscribe.splitters.utils) citations() (AccessibleVolume method) (AcidGroupCounter method) (AMD method) (APRDF method) (Asphericity method) (AtomCenteredPH method) (AtomCenteredPHSite method) (BaseGroupCounter method) (BUFeaturizer method) (BUMatch method) (CompositionStats method) (DiskLikeness method) (Eccentricity method) (EnergyGridHistogram method) (HostGuestFeaturizer method) (InertialShapeFactor method) (LSOP method) (NConf20 method) (NPR1 method) (NPR2 method) (PairwiseDistanceHist method) (PairwiseDistanceStats method) (PartialChargeHistogram method) (PartialChargeStats method) (PHHist method) (PHImage method) (PHStats method) (PHVect method) (PoreDiameters method) (PoreSizeDistribution method) (RACS method) (RadiusOfGyration method) (RayTracingHistogram method) (RDKitAdaptor method) (RodLikeness method) (SphereLikeness method) (SpherocityIndex method) (SurfaceArea method) (VoxelGrid method) ClusterSplitter (class in mofdscribe.splitters.splitters) ClusterStratifiedSplitter (class in mofdscribe.splitters.splitters) CompositionStats (class in mofdscribe.featurizers.bu.compositionstats_featurizer) CoREDataset (class in mofdscribe.datasets.core_dataset) D DensityRegressor (class in mofdscribe.bench.dummy_models) DensitySplitter (class in mofdscribe.splitters.splitters) DiskLikeness (class in mofdscribe.featurizers.bu.shape_featurizer) E Eccentricity (class in mofdscribe.featurizers.bu.shape_featurizer) enable_logging() (in module mofdscribe.helpers) EnergyGridHistogram (class in mofdscribe.featurizers.chemistry.energygrid) F feature_labels() (AccessibleVolume method) (AMD method) (APRDF method) (AtomCenteredPH method) (AtomCenteredPHSite method) (BUFeaturizer method) (BUMatch method) (CompositionStats method) (EnergyGridHistogram method) (HostGuestFeaturizer method) (LSOP method) (PairwiseDistanceHist method) (PairwiseDistanceStats method) (PartialChargeHistogram method) (PartialChargeStats method) (PHHist method) (PHImage method) (PHStats method) (PHVect method) (PoreDiameters method) (PoreSizeDistribution method) (RACS method) (RayTracingHistogram method) (RDKitAdaptor method) (SurfaceArea method) (VoxelGrid method) featurize() (AtomCenteredPHSite method) (BUFeaturizer method) (BUMatch method) (CompositionStats method) (DensityRegressor method) (HostGuestFeaturizer method) (LSOP method) (PairwiseDistanceHist method) (PairwiseDistanceStats method) (RDKitAdaptor method) fit() (BUFeaturizer method) (EnergyGridHistogram method) (HostGuestFeaturizer method) (PHVect method) fit_transform() (EnergyGridHistogram method) (PHVect method) FrameDataset (class in mofdscribe.datasets.structuredataset) from_folder_and_dataframe() (StructureDataset class method) G get_birth_persistance_death_from_pixel() (PHImage method) get_feature_importance() (AdverserialValidator method) get_regression_metrics() (in module mofdscribe.metrics.regression) get_sorted_indices() (KennardStoneSplitter method) get_subset() (ARABGDataset method) (ARCMOFDataset method) (BWDataset method) (CoREDataset method) (FrameDataset method) (QMOFDataset method) (ThermalStabilityDataset method) get_train_valid_test_sizes() (in module mofdscribe.splitters.utils) grouped_stratified_train_test_partition() (in module mofdscribe.splitters.utils) grouped_train_valid_test_partition() (in module mofdscribe.splitters.utils) H HashSplitter (class in mofdscribe.splitters.splitters) HostGuestFeaturizer (class in mofdscribe.featurizers.hostguest.host_guest_featurizer) I implementors() (AccessibleVolume method) (AcidGroupCounter method) (AMD method) (APRDF method) (AtomCenteredPH method) (AtomCenteredPHSite method) (BaseGroupCounter method) (BUFeaturizer method) (BUMatch method) (CompositionStats method) (EnergyGridHistogram method) (HostGuestFeaturizer method) (LSOP method) (NConf20 method) (PairwiseDistanceHist method) (PairwiseDistanceStats method) (PartialChargeHistogram method) (PartialChargeStats method) (PHHist method) (PHImage method) (PHStats method) (PHVect method) (PoreDiameters method) (PoreSizeDistribution method) (RACS method) (RayTracingHistogram method) (RDKitAdaptor method) (SurfaceArea method) (VoxelGrid method) InertialShapeFactor (class in mofdscribe.featurizers.bu.shape_featurizer) is_categorical() (in module mofdscribe.splitters.utils) K k_fold() (BaseSplitter method) (KennardStoneSplitter method) (LOCOCV method) kennard_stone_sampling() (in module mofdscribe.splitters.utils) KennardStoneSplitter (class in mofdscribe.splitters.splitters) L LOCOCV (class in mofdscribe.splitters.splitters) LogkHCO2IDBench (class in mofdscribe.bench.logkHCO2) LogkHCO2OODBench (class in mofdscribe.bench.logkHCO2) LSOP (class in mofdscribe.featurizers.bu.lsop_featurizer) M make_supercell() (in module mofdscribe.featurizers.pore.voxelgrid) module mofdscribe.bench.ch4dc mofdscribe.bench.dummy_models mofdscribe.bench.logkHCO2 mofdscribe.bench.mofbench mofdscribe.bench.pbegap mofdscribe.datasets.arabg_dataset mofdscribe.datasets.arcmof_dataset mofdscribe.datasets.bw_dataset mofdscribe.datasets.core_dataset mofdscribe.datasets.qmof_dataset mofdscribe.datasets.structuredataset mofdscribe.datasets.thermal_stability_dataset mofdscribe.featurizers.bu.bu_featurizer mofdscribe.featurizers.bu.bu_matches mofdscribe.featurizers.bu.compositionstats_featurizer mofdscribe.featurizers.bu.distance_hist_featurizer mofdscribe.featurizers.bu.distance_stats_featurizer mofdscribe.featurizers.bu.lsop_featurizer mofdscribe.featurizers.bu.nconf20_featurizer mofdscribe.featurizers.bu.rdkitadaptor mofdscribe.featurizers.bu.shape_featurizer mofdscribe.featurizers.bu.smarts_matches mofdscribe.featurizers.chemistry.amd mofdscribe.featurizers.chemistry.aprdf mofdscribe.featurizers.chemistry.energygrid mofdscribe.featurizers.chemistry.partialchargehistogram mofdscribe.featurizers.chemistry.partialchargestats mofdscribe.featurizers.chemistry.racs mofdscribe.featurizers.hostguest.host_guest_featurizer mofdscribe.featurizers.pore.geometric_properties mofdscribe.featurizers.pore.voxelgrid mofdscribe.featurizers.topology.atom_centered_ph mofdscribe.featurizers.topology.ph_hist mofdscribe.featurizers.topology.ph_image mofdscribe.featurizers.topology.ph_stats mofdscribe.featurizers.topology.ph_vect mofdscribe.helpers mofdscribe.metrics.adverserial mofdscribe.metrics.regression mofdscribe.splitters.splitters mofdscribe.splitters.utils MOFBBs (class in mofdscribe.featurizers.bu.bu_featurizer) MOFBenchRegression (class in mofdscribe.bench.mofbench) mofdscribe.bench.ch4dc module mofdscribe.bench.dummy_models module mofdscribe.bench.logkHCO2 module mofdscribe.bench.mofbench module mofdscribe.bench.pbegap module mofdscribe.datasets.arabg_dataset module mofdscribe.datasets.arcmof_dataset module mofdscribe.datasets.bw_dataset module mofdscribe.datasets.core_dataset module mofdscribe.datasets.qmof_dataset module mofdscribe.datasets.structuredataset module mofdscribe.datasets.thermal_stability_dataset module mofdscribe.featurizers.bu.bu_featurizer module mofdscribe.featurizers.bu.bu_matches module mofdscribe.featurizers.bu.compositionstats_featurizer module mofdscribe.featurizers.bu.distance_hist_featurizer module mofdscribe.featurizers.bu.distance_stats_featurizer module mofdscribe.featurizers.bu.lsop_featurizer module mofdscribe.featurizers.bu.nconf20_featurizer module mofdscribe.featurizers.bu.rdkitadaptor module mofdscribe.featurizers.bu.shape_featurizer module mofdscribe.featurizers.bu.smarts_matches module mofdscribe.featurizers.chemistry.amd module mofdscribe.featurizers.chemistry.aprdf module mofdscribe.featurizers.chemistry.energygrid module mofdscribe.featurizers.chemistry.partialchargehistogram module mofdscribe.featurizers.chemistry.partialchargestats module mofdscribe.featurizers.chemistry.racs module mofdscribe.featurizers.hostguest.host_guest_featurizer module mofdscribe.featurizers.pore.geometric_properties module mofdscribe.featurizers.pore.voxelgrid module mofdscribe.featurizers.topology.atom_centered_ph module mofdscribe.featurizers.topology.ph_hist module mofdscribe.featurizers.topology.ph_image module mofdscribe.featurizers.topology.ph_stats module mofdscribe.featurizers.topology.ph_vect module mofdscribe.helpers module mofdscribe.metrics.adverserial module mofdscribe.metrics.regression module mofdscribe.splitters.splitters module mofdscribe.splitters.utils module N NConf20 (class in mofdscribe.featurizers.bu.nconf20_featurizer) no_group_warn() (in module mofdscribe.splitters.utils) NPR1 (class in mofdscribe.featurizers.bu.shape_featurizer) NPR2 (class in mofdscribe.featurizers.bu.shape_featurizer) number_smart_matches() (in module mofdscribe.featurizers.bu.smarts_matches) P PairwiseDistanceHist (class in mofdscribe.featurizers.bu.distance_hist_featurizer) PairwiseDistanceStats (class in mofdscribe.featurizers.bu.distance_stats_featurizer) PartialChargeHistogram (class in mofdscribe.featurizers.chemistry.partialchargehistogram) PartialChargeStats (class in mofdscribe.featurizers.chemistry.partialchargestats) PBEBandGapIDBench (class in mofdscribe.bench.pbegap) pca_kmeans() (in module mofdscribe.splitters.utils) PHHist (class in mofdscribe.featurizers.topology.ph_hist) PHImage (class in mofdscribe.featurizers.topology.ph_image) PHStats (class in mofdscribe.featurizers.topology.ph_stats) PHVect (class in mofdscribe.featurizers.topology.ph_vect) PMI1 (class in mofdscribe.featurizers.bu.shape_featurizer) PMI2 (class in mofdscribe.featurizers.bu.shape_featurizer) PMI3 (class in mofdscribe.featurizers.bu.shape_featurizer) PoreDiameters (class in mofdscribe.featurizers.pore.geometric_properties) PoreSizeDistribution (class in mofdscribe.featurizers.pore.geometric_properties) precheck() (APRDF method) Q QMOFDataset (class in mofdscribe.datasets.qmof_dataset) quantile_binning() (in module mofdscribe.splitters.utils) R RACS (class in mofdscribe.featurizers.chemistry.racs) RadiusOfGyration (class in mofdscribe.featurizers.bu.shape_featurizer) RayTracingHistogram (class in mofdscribe.featurizers.pore.geometric_properties) RDKitAdaptor (class in mofdscribe.featurizers.bu.rdkitadaptor) RegressionMetrics (class in mofdscribe.metrics.regression) RodLikeness (class in mofdscribe.featurizers.bu.shape_featurizer) S save_json() (BenchResult method) save_rst() (BenchResult method) score() (AdverserialValidator method) set_fit_request() (AccessibleVolume method) (AMD method) (APRDF method) (AtomCenteredPH method) (BUFeaturizer method) (EnergyGridHistogram method) (HostGuestFeaturizer method) (PartialChargeHistogram method) (PartialChargeStats method) (PHHist method) (PHImage method) (PHStats method) (PHVect method) (PoreDiameters method) (PoreSizeDistribution method) (RACS method) (RayTracingHistogram method) (SurfaceArea method) (VoxelGrid method) SmartsMatchCounter (class in mofdscribe.featurizers.bu.smarts_matches) SphereLikeness (class in mofdscribe.featurizers.bu.shape_featurizer) SpherocityIndex (class in mofdscribe.featurizers.bu.shape_featurizer) stratified_train_test_partition() (in module mofdscribe.splitters.utils) StructureDataset (class in mofdscribe.datasets.structuredataset) SurfaceArea (class in mofdscribe.featurizers.pore.geometric_properties) T ThermalStabilityDataset (class in mofdscribe.datasets.thermal_stability_dataset) TimeSplitter (class in mofdscribe.splitters.splitters) top_n_in_top_k() (in module mofdscribe.metrics.regression) train_test_split() (BaseSplitter method) (KennardStoneSplitter method) (LOCOCV method) train_valid_test_split() (BaseSplitter method) (KennardStoneSplitter method) (LOCOCV method) V VoxelGrid (class in mofdscribe.featurizers.pore.voxelgrid)