rdkit
| Crates.io | rdkit |
| lib.rs | rdkit |
| version | 0.4.11 |
| source | src |
| created_at | 2022-05-02 00:43:08.913202 |
| updated_at | 2024-07-08 16:23:03.673071 |
| description | High level RDKit functionality for rust |
| homepage | |
| repository | |
| max_upload_size | |
| id | 578797 |
| size | 85,008 |
Javier Pineda (JJ-Pineda)
documentation
README
RDKit
A high-level library for performing common RDKit tasks such as SMILES parsing, molecule normalization, etc. Uses the C++ API via bindings from rdkit-sys.
Notice: Requires rdkit 2023.09.1 or higher (like Ubuntu Noble 24.04)
Prerequisites
On a Mac:
brew install rdkit
On Linux you will need a custom build of rdkit with static libraries. At the moment, we have some pre-compiled tar balls available for AMD64 and ARM64 for the latest RKDit which get the job done for our CI (Note: these have been compiled on Ubuntu 22.04, not 14.04...):
https://rdkit-rs-debian.s3.eu-central-1.amazonaws.com/rdkit_2024_03_3_ubuntu_14_04_amd64.tar.gz https://rdkit-rs-debian.s3.eu-central-1.amazonaws.com/rdkit_2024_03_3_ubuntu_14_04_arm64.tar.gz
Release Both rdkit and rdkit-sys
The rdkit-sys crate is a member of the rdkit workspace. All crates in the workspace should move in lockstep versions
for simplicity's sake, making it easy to tell which crates are compatible.
Managing multiple crates in a single repository:
cargo workspace version patch