Index _ | A | B | C | D | E | F | G | H | I | L | M | N | P | R | S | T | U | W _ __init__() (nvmolkit.batchedForcefield.MMFFBatchedForcefield method) (nvmolkit.batchedForcefield.UFFBatchedForcefield method) (nvmolkit.fingerprints.MorganFingerprintGenerator method) (nvmolkit.mcs.MCSConfig method) (nvmolkit.types.AsyncGpuResult method) (nvmolkit.types.HardwareOptions method) A add_angle_constraint() (nvmolkit.batchedForcefield.MMFFBatchElement method) (nvmolkit.batchedForcefield.UFFBatchElement method) add_distance_constraint() (nvmolkit.batchedForcefield.MMFFBatchElement method) (nvmolkit.batchedForcefield.UFFBatchElement method) add_position_constraint() (nvmolkit.batchedForcefield.MMFFBatchElement method) (nvmolkit.batchedForcefield.UFFBatchElement method) add_torsion_constraint() (nvmolkit.batchedForcefield.MMFFBatchElement method) (nvmolkit.batchedForcefield.UFFBatchElement method) algorithm (nvmolkit.substructure.SubstructSearchConfig property) AsyncGpuResult (class in nvmolkit.types) B batchesPerGpu (nvmolkit.types.HardwareOptions property) batchSize (nvmolkit.substructure.SubstructSearchConfig property) (nvmolkit.types.HardwareOptions property) best_config (nvmolkit.autotune.TuneResult attribute) best_params (nvmolkit.autotune.TuneResult attribute) best_throughput (nvmolkit.autotune.TuneResult attribute) butina() (in module nvmolkit.clustering) C calibration_size (nvmolkit.autotune.TuneResult attribute) compute_energy() (nvmolkit.batchedForcefield.MMFFBatchedForcefield method) (nvmolkit.batchedForcefield.UFFBatchedForcefield method) compute_gradients() (nvmolkit.batchedForcefield.MMFFBatchedForcefield method) (nvmolkit.batchedForcefield.UFFBatchedForcefield method) countSubstructMatches() (in module nvmolkit.substructure) crossCosineSimilarity() (in module nvmolkit.similarity) crossCosineSimilarityMemoryConstrained() (in module nvmolkit.similarity) crossTanimotoSimilarity() (in module nvmolkit.similarity) crossTanimotoSimilarityMemoryConstrained() (in module nvmolkit.similarity) D device (nvmolkit.types.AsyncGpuResult property) E EmbedMolecules() (in module nvmolkit.embedMolecules) F findMCS() (in module nvmolkit.mcs) FireOptions (class in nvmolkit.types) from_dict() (nvmolkit.mcs.MCSConfig class method) (nvmolkit.substructure.SubstructSearchConfig class method) (nvmolkit.types.HardwareOptions class method) fused_butina() (in module nvmolkit.clustering) G get_pair() (nvmolkit.substructure.SubstructMatchResults method) get_result() (nvmolkit.mcs.MCSBatchResult method) GetConformerRMSMatrix() (in module nvmolkit.conformerRmsd) GetConformerRMSMatrixBatch() (in module nvmolkit.conformerRmsd) GetFingerprints() (nvmolkit.fingerprints.MorganFingerprintGenerator method) getSubstructMatches() (in module nvmolkit.substructure) GetTFDMatrices() (in module nvmolkit.tfd) GetTFDMatrix() (in module nvmolkit.tfd) gpuIds (nvmolkit.substructure.SubstructSearchConfig property) (nvmolkit.types.HardwareOptions property) gradTol (nvmolkit.types.FireOptions property) H HardwareOptions (class in nvmolkit.types) hasSubstructMatch() (in module nvmolkit.substructure) I is_available() (in module nvmolkit.autotune) L load() (in module nvmolkit.autotune) M maxMatches (nvmolkit.substructure.SubstructSearchConfig property) MCSBatchResult (class in nvmolkit.mcs) MCSConfig (class in nvmolkit.mcs) MCSResult (class in nvmolkit.mcs) minimize() (nvmolkit.batchedForcefield.MMFFBatchedForcefield method) (nvmolkit.batchedForcefield.UFFBatchedForcefield method) MMFFBatchedForcefield (class in nvmolkit.batchedForcefield) MMFFBatchElement (class in nvmolkit.batchedForcefield) MMFFOptimizeMoleculesConfs() (in module nvmolkit.mmffOptimization) module nvmolkit MorganFingerprintGenerator (class in nvmolkit.fingerprints) N n_trials_run (nvmolkit.autotune.TuneResult attribute) num_atoms (nvmolkit.batchedForcefield.MMFFBatchElement property) (nvmolkit.batchedForcefield.UFFBatchElement property) numpy() (nvmolkit.types.AsyncGpuResult method) nvmolkit module P pack_fingerprint (class in nvmolkit.fingerprints) preprocessingThreads (nvmolkit.substructure.SubstructSearchConfig property) (nvmolkit.types.HardwareOptions property) R rebuild() (nvmolkit.batchedForcefield.MMFFBatchedForcefield method) (nvmolkit.batchedForcefield.UFFBatchedForcefield method) S save() (in module nvmolkit.autotune) study (nvmolkit.autotune.TuneResult attribute) SubstructMatchResults (class in nvmolkit.substructure) SubstructSearchConfig (class in nvmolkit.substructure) T to_dict() (nvmolkit.mcs.MCSConfig method) (nvmolkit.substructure.SubstructSearchConfig method) (nvmolkit.types.HardwareOptions method) to_kwargs() (nvmolkit.mcs.MCSConfig method) torch() (nvmolkit.types.AsyncGpuResult method) tune_batched_forcefield() (in module nvmolkit.autotune) tune_embed_molecules() (in module nvmolkit.autotune) tune_mcs() (in module nvmolkit.autotune) tune_mmff_optimize() (in module nvmolkit.autotune) tune_substructure() (in module nvmolkit.autotune) tune_uff_optimize() (in module nvmolkit.autotune) TuneResult (class in nvmolkit.autotune) U UFFBatchedForcefield (class in nvmolkit.batchedForcefield) UFFBatchElement (class in nvmolkit.batchedForcefield) UFFOptimizeMoleculesConfs() (in module nvmolkit.uffOptimization) uniquify (nvmolkit.substructure.SubstructSearchConfig property) unpack_fingerprint (class in nvmolkit.fingerprints) W workerThreads (nvmolkit.substructure.SubstructSearchConfig property)
