rdkit-rs
| Crates.io | rdkit-rs |
| lib.rs | rdkit-rs |
| version | 0.1.0 |
| created_at | 2022-05-03 11:28:32.040317+00 |
| updated_at | 2022-05-03 11:28:32.040317+00 |
| description | Rust bindings to chemical toolbox RDKit |
| homepage | https://github.com/rogerwq/rdkit-rust |
| repository | https://github.com/rogerwq/rdkit-rust |
| max_upload_size | |
| id | 579671 |
| size | 7,358 |
Qin WAN (rogerwq)
documentation
https://docs.rs/rdkit
README
RDKit bindings for Rust
Binding Progress
:white_check_mark: RWMol, ROMol
:white_check_mark: SmilesParse
:white_check_mark: MorganFingerprint
:white_check_mark: FMCS
Testing
- Currently tested on Mac OS X
Prerequisites
- Install dependency of boost:
conda install -c conda-forge boost
References
- A new way to use the RDKit from other languages
- Test cases from Getting Started with the RDKit in Python
- Code structure follows libcurl bindings for Rust
- Rust <-> C++ relies on CXX — safe interop between Rust and C++