Index _ | A | B | C | D | E | G | H | M | N | P | S | T | U | W _ __init__() (nvmolkit.fingerprints.MorganFingerprintGenerator method) (nvmolkit.types.AsyncGpuResult method) A AsyncGpuResult (class in nvmolkit.types) B batchesPerGpu (nvmolkit.types.HardwareOptions property) batchSize (nvmolkit.substructure.SubstructSearchConfig property) (nvmolkit.types.HardwareOptions property) butina() (in module nvmolkit.clustering) C 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) G get_pair() (nvmolkit.substructure.SubstructMatchResults method) GetFingerprints() (nvmolkit.fingerprints.MorganFingerprintGenerator method) getSubstructMatches() (in module nvmolkit.substructure) gpuIds (nvmolkit.substructure.SubstructSearchConfig property) (nvmolkit.types.HardwareOptions property) H HardwareOptions (class in nvmolkit.types) hasSubstructMatch() (in module nvmolkit.substructure) M maxMatches (nvmolkit.substructure.SubstructSearchConfig property) MMFFOptimizeMoleculesConfs() (in module nvmolkit.mmffOptimization) module nvmolkit MorganFingerprintGenerator (class in nvmolkit.fingerprints) N numpy() (nvmolkit.types.AsyncGpuResult method) nvmolkit module P pack_fingerprint (class in nvmolkit.fingerprints) preprocessingThreads (nvmolkit.substructure.SubstructSearchConfig property) (nvmolkit.types.HardwareOptions property) S SubstructMatchResults (class in nvmolkit.substructure) SubstructSearchConfig (class in nvmolkit.substructure) T torch() (nvmolkit.types.AsyncGpuResult method) U uniquify (nvmolkit.substructure.SubstructSearchConfig property) unpack_fingerprint (class in nvmolkit.fingerprints) W workerThreads (nvmolkit.substructure.SubstructSearchConfig property)
