44 releases
0.4.12 | Oct 14, 2024 |
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0.4.10 | Jun 28, 2024 |
0.4.7 | Mar 27, 2024 |
0.4.4 | Nov 10, 2023 |
0.2.16 | Jun 9, 2022 |
#373 in Science
250 downloads per month
Used in 2 crates
(via rdkit)
51KB
882 lines
RDKit-Sys
Rust code that binds to the C++ rdkit library!
How does it work?
RDKit is a C++ mega-library, full of cheminformatics wisdom. We don't want to rewrite RDKit in Rust, we should instead meet somewhere in the middle and "bridge" Rust to C++ through some wrappers.
The goal is to do 1-1 bindings with the C++ library, exposing all the classes as we need them. The goal is not to create a high-level functionality like the MinimalLib (cffiwrapper). Our goal is to expose the building blocks. If you're looking for idiomatic Rust, check out the rdkit crate.
Prerequisites
On Mac:
brew install rdkit
Also known to work with conda-managed RDKit, be sure to set the dynamic-linking-from-conda
feature. Not as tested, please open an issue if you have a hard time.
Testing
Or just run the test suite:
cargo test
TODO
- figure out how to
cargo publish
without--no-verify
(otherwise it detects changes outside of OUTDIR) - specify path to RDKit's cffiwrapper.h and all required search paths for other dependent headers
- use conditional rebuild logic to make the library build experience more reliable (for now, if you get stuck, try
cargo clean
and retry withcargo build -vv
)
Related Documentation
Prior art
Dependencies
~0.5–3MB
~49K SLoC