Supported Applications

nvMolKit

Description

is a CUDA-backed Python library for accelerating common RDKit molecular operations through batch-oriented GPU processing.
Usage
To list all executables provided by nvMolKit, run: $ sbgrid-list nvmolkit
Installation
Use the following command to install this title with the CLI client: $ sbgrid-cli install nvmolkit Available operating systems: Linux 64
Citation Note

Please cite the following URL: https://research.nvidia.com/labs/dbr/blog/nvMolKit/?ncid=so-twit-838593

Keywords

Protein Structure Analysis
Default Versions

Linux 64: 0.2.0 (8.3 GB)
Developers

Saee Paliwal, Eva Xue, Kevin Boyd, Alireza Moradzadeh, Srimukh Veccham, Xuangui Huang, Nia Dickson