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bionemo-nvmolkit-usage

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Use when writing or debugging nvMolKit Python code for GPU-accelerated RDKit fingerprints, similarity, conformers, clustering, and molecular searches.

When to use

• GPU-accelerated, batched implementations of common RDKit operations. APIs mirror RDKit where possible but are batch-oriented: they take lists of `rdkit.Chem.Mol` (or lists of fingerprints) and process them in parallel on one or more GPUs.…

When not to use

• CUDA is required; there is no CPU fallback. Use RDKit directly when CPU execution is needed.
• Plain RDKit is usually preferable for single-molecule work or operations that cannot be batched.
• ETKDG does not support custom bounds matrices, custom CPCI, coordinate maps, or separate-fragment embedding.
• Substructure search does not support chirality-aware matching, enhanced stereochemistry, or other advanced RDKit `SubstructMatchParameters` options.

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