nvMolKit is a CUDA-backed Python library that accelerates common RDKit molecular operations. It links against RDKit and operates on standard RDKit molecular representations.
nvMolKit mirrors RDKit's APIs but exposes batch-oriented variants so many molecules can be processed in parallel on the GPU. Operations that do not modify structures return asynchronous GPU results that can be converted to PyTorch tensors or NumPy arrays; APIs that modify molecules apply changes in place, consistent with RDKit.
An NVIDIA GPU with compute capability 7.0 (Volta) or newer and a Linux environment with CUDA 12 are required. For installation options, API reference, and examples, see the project documentation.
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Release files for nvMolKit 0.6.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| nvmolkit-0.6.0-cp314-cp314-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.14 | CPython 3.14 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
| nvmolkit-0.6.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.13 | CPython 3.13 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
| nvmolkit-0.6.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.12 | CPython 3.12 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
| nvmolkit-0.6.0-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl | CPython 3.11 | CPython 3.11 | Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64 | Details |
Total release size: 322.2 MB
Release files / nvmolkit-0.6.0-cp314-cp314-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
| Download URL | nvmolkit-0.6.0-cp314-cp314-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 80.6 MB |
| Tags | CPython 3.14 Linux glibc 2.24+ x86-64 Linux glibc 2.28+ x86-64 |
|
SHA-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.10
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Release files / nvmolkit-0.6.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
| Download URL | nvmolkit-0.6.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 80.6 MB |
| Tags | CPython 3.13 Linux glibc 2.24+ x86-64 Linux glibc 2.28+ x86-64 |
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SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.12.10
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Release files / nvmolkit-0.6.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
| Download URL | nvmolkit-0.6.0-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 80.6 MB |
| Tags | CPython 3.12 Linux glibc 2.24+ x86-64 Linux glibc 2.28+ x86-64 |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.12.10
|
Release files / nvmolkit-0.6.0-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
| Download URL | nvmolkit-0.6.0-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 80.6 MB |
| Tags | CPython 3.11 Linux glibc 2.24+ x86-64 Linux glibc 2.28+ x86-64 |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.10
|
