PR7: feat(conformers): isolated nvMolKit worker backend#32
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SergeiNikolenko wants to merge 4 commits intofix/scoring-followupsfrom
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PR7: feat(conformers): isolated nvMolKit worker backend#32SergeiNikolenko wants to merge 4 commits intofix/scoring-followupsfrom
SergeiNikolenko wants to merge 4 commits intofix/scoring-followupsfrom
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This was referenced Mar 5, 2026
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- Extract _rdkit_generate_chunk() to eliminate 3x duplicated blocks - Consolidate max_failures/max_iterations into single max_attempts - Extract _conf_has_finite_coords predicate in worker CLI - Compact setup script: str.removeprefix(), f-strings, shorter docstrings - Remove 8 obvious/redundant comments
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Supersedes #23.
What
.venv-nvmolkit-workerin auto mode when worker is missingMain changes
matcha/utils/preprocessing.pyautobackend modescripts/setup_nvmolkit_worker.py.venv-nvmolkit-workerpackages/matcha_nvmolkit_worker/...Why
This PR keeps the nvMolKit integration isolated from the main inference/scoring logic. Matcha can use a prepared GPU conformer worker when available, but still degrades safely to RDKit.
Validation
Optional worker setup check: