26 releases
| 0.4.7 | Mar 27, 2024 |
|---|---|
| 0.4.4 | Nov 10, 2023 |
| 0.3.1 | Mar 23, 2023 |
| 0.2.15 | Dec 16, 2022 |
| 0.2.13 | Jun 9, 2022 |
#76 in Science
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Used in cheminee
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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.
Prerequisites
On a Mac:
brew install rdkit
On Linux you will need a custom build of rdkit with static libraries. We are working to provide suitable debian packages. This is holding up our CI.
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
Dependencies
~2–4.5MB
~80K SLoC