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nvMolKit
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nvMolKit
Table of Contents
Overview
Molecular similarity on GPU
Force field optimization on GPU
Hardware autotuning
Cursor / agent skill
nvMolKit APIs
MorganFingerprintGenerator
pack_fingerprint
unpack_fingerprint
crossTanimotoSimilarity
crossTanimotoSimilarityMemoryConstrained
crossCosineSimilarity
crossCosineSimilarityMemoryConstrained
EmbedMolecules
MMFFOptimizeMoleculesConfs
MMFFBatchedForcefield
MMFFBatchElement
UFFOptimizeMoleculesConfs
UFFBatchedForcefield
UFFBatchElement
butina
hasSubstructMatch
countSubstructMatches
getSubstructMatches
SubstructSearchConfig
SubstructMatchResults
GetConformerRMSMatrix
GetConformerRMSMatrixBatch
GetTFDMatrix
GetTFDMatrices
AsyncGpuResult
HardwareOptions
is_available
tune_embed_molecules
tune_mmff_optimize
tune_uff_optimize
tune_batched_forcefield
tune_substructure
save
load
TuneResult
Changelog
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