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.types.AsyncGpuResult 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) 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 from_dict() (nvmolkit.substructure.SubstructSearchConfig class method) (nvmolkit.types.HardwareOptions class method) G get_pair() (nvmolkit.substructure.SubstructMatchResults 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) 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) 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.substructure.SubstructSearchConfig method) (nvmolkit.types.HardwareOptions method) torch() (nvmolkit.types.AsyncGpuResult method) tune_batched_forcefield() (in module nvmolkit.autotune) tune_embed_molecules() (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)
