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NVIDIA-BioNeMo
nvMolKit
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EEM Partial Charges for 3D descriptors
- #376
#376
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scal444
merged 8 commits into
NVIDIA-BioNeMo:main
NVIDIA-BioNeMo/nvMolKit:main
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scal444:feat/eem-charges-ready
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Oct 23, 2026
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EEM Partial Charges for 3D descriptors
#376
scal444
merged 8 commits into
NVIDIA-BioNeMo:main
NVIDIA-BioNeMo/nvMolKit:main
from
scal444:feat/eem-charges-ready
scal444/nvMolKit:feat/eem-charges-ready
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Commits
Commits on Oct 23, 2026
Add EEM partial charges as a per-atom 3D property
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Validate EEM coordinates and complete per-atom descriptor coverage
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Reserve EEM property identifier after DCLV descriptors
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Compute correct EEM charges for charged molecules
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Apply clang-format to EEM tests
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Address review: bound EEM molecule size, size scratch by solved conformers, harden dense()
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Apply clang-format
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Bound EEM scratch allocation and handle RDKit development versions
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