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evasnow1992
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Oct 8, 2026
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| ### Features | ||
| - Single-precision mode (`precision=PrecisionMode.SINGLE`) for MMFF and UFF force fields, BFGS and FIRE minimizers, and ETKDG distance geometry and ETK stages, available through the MMFF, UFF, `BatchedForcefield`, and `EmbedMolecules` APIs. On consumer GPUs, single precision is roughly an order of magnitude faster than double precision. Validation against RDKit is documented in the 3D minimizers guide ([#266](https://github.com/NVIDIA-BioNeMo/nvMolKit/issues/266)) | ||
| - GPU-accelerated 3D descriptors through the new `nvmolkit.descriptors3d.Calc3DProperties`, which computes a user-selected set of properties in one fused pass over a batch of conformers: PMI, NPR, radius of gyration, shape factors, PBF, WHIM, RDF, MORSE, AUTOCORR3D, USR, USRCAT, and GETAWAY, matching RDKit's `rdMolDescriptors` ([#341](https://github.com/NVIDIA-BioNeMo/nvMolKit/issues/341)) |
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Calc3DProperties defaults to PrecisionMode.SINGLE, unlike the minimizers and ETKDG, which default to FULL. Should we mention that single precision is used by default here, so users don't assume the descriptors are computed in double precision like the other APIs?
evasnow1992
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Thank you for bumping the version! So excited about this release!
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