CUDA-backed python library for accelerating common RDKit molecular operations
Project description
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.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distributions
Built Distributions
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file nvmolkit-0.5.0.post1-cp314-cp314-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl.
File metadata
- Download URL: nvmolkit-0.5.0.post1-cp314-cp314-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
- Upload date:
- Size: 71.6 MB
- Tags: CPython 3.14, manylinux: glibc 2.24+ x86-64, manylinux: glibc 2.28+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
ef84b8cfef105fd83303336e6d481e626bd9bd401c02a7a4c61483b552e78064
|
|
| MD5 |
b51d0ea9f0d74fe578913d1a8350c695
|
|
| BLAKE2b-256 |
cc0ffbcb0adfef85f8d960e63ec42eea2c52df9553fa7c8cd993c584ec1f29a0
|
File details
Details for the file nvmolkit-0.5.0.post1-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl.
File metadata
- Download URL: nvmolkit-0.5.0.post1-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
- Upload date:
- Size: 71.6 MB
- Tags: CPython 3.13, manylinux: glibc 2.24+ x86-64, manylinux: glibc 2.28+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
ca1c4c1c62d29c4bfe69d9dffd4491eaa87ab0e1572878fc366f7ecd8fcf55d7
|
|
| MD5 |
8f39b136b6ba8c981128d33b38f92615
|
|
| BLAKE2b-256 |
4882f0538c6f173621c8e523139a6c247b2472fc56c87704fa6175d128a9cee8
|
File details
Details for the file nvmolkit-0.5.0.post1-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl.
File metadata
- Download URL: nvmolkit-0.5.0.post1-cp312-cp312-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
- Upload date:
- Size: 71.6 MB
- Tags: CPython 3.12, manylinux: glibc 2.24+ x86-64, manylinux: glibc 2.28+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
2ba8050e2b2ff63d98c7abe78087bae94d83a0d99fcb4b3df746e4c521949b04
|
|
| MD5 |
4125cc53f30f6e91f6c0c63c47afe0aa
|
|
| BLAKE2b-256 |
105e17f509261f39b6ac00cf160651cf659d0ff83cd7baaaa389fe604193ab86
|
File details
Details for the file nvmolkit-0.5.0.post1-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl.
File metadata
- Download URL: nvmolkit-0.5.0.post1-cp311-cp311-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
- Upload date:
- Size: 71.6 MB
- Tags: CPython 3.11, manylinux: glibc 2.24+ x86-64, manylinux: glibc 2.28+ x86-64
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.10
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
0a41594abe8e1d6c4ae4f1eca445559c8d8303b3663bb0df36bea8718d7641bb
|
|
| MD5 |
583ba28b7b6ce9a2f4abc174074713f4
|
|
| BLAKE2b-256 |
5f2e3da764d16c407be5594f965732249f411de2db9d09f0a0a1da61f1c15b83
|
