rdk
| Crates.io | rdk |
| lib.rs | rdk |
| version | 0.1.1 |
| created_at | 2023-04-12 01:54:20.784603+00 |
| updated_at | 2023-04-12 01:54:20.784603+00 |
| description | Rust wrappers for the RDKit C++ front-end |
| homepage | https://jcathalina.github.io/ |
| repository | https://github.com/jcathalina/rdk-rs |
| max_upload_size | |
| id | 836497 |
| size | 44,953 |
Julius Cathalina (jcathalina)
documentation
https://jcathalina.github.io/
README
rdk-rs
:rocket: Getting started
rdk-rs looks for dynamically linked (.so) files in the $CONDA_PREFIX/lib/ directory within the conda installation of RDKit. To get up and running, simply run the following commands:
- :snake: Install the latest conda distribution for your OS (we recommend mini/mambaforge)
- :package: Create a conda environment that includes a stable version of RDKit by running the commands below and activate it. Feel free to change the environment name
rdkit-envto whatever you want.
mamba create -c conda-forge python=3.8 -n rdkit-env
conda activate rdkit-env
conda install -c conda-forge rdkit
- :link: Dynamically link the RDKit binaries we just downloaded, for example on Linux you would run the following:
export LD_LIBRARY_PATH=$CONDA_PREFIX/lib/
NOTE: The conda environment containing the RDKit installation must be active for $CONDA_PREFIX to contain the right path.