#cheminformatics #bindings #wrapper #toolbox

openbabel

Rust bindings to cheminformatics toolbox OpenBabel

19 releases

new 0.5.4 Jan 20, 2025
0.5.3 Jan 5, 2023
0.5.1 Dec 16, 2022
0.5.0 Oct 16, 2022
0.3.3 Jul 31, 2022

#684 in Science


Used in 3 crates

MIT license

5MB
109K SLoC

C++ 109K SLoC // 0.2% comments Rust 876 SLoC // 0.0% comments Shell 6 SLoC

OpenBabel bindings for Rust

Latest Version Documentation License Build

This repository is composed of two packages:

  • openbabel-sys: FFI to OpenBabel C++ codes.
  • openbabel: Rust wrappers for easy usage.

*** Attentions ***

  • multi-thread mode will encounter memory issue and unexpected exit from time to time***
  • Currently not working under Windows***
  • Low-version C++ compiler could lead to unexpected compiling warnings***

Wrapping Progress

✅ OBConversion

✅ OBMol

✅ OBFingerprint

✅ OBSmartsPatten

✅ OBForceField

Logs

v0.5

  • v0.5.3: two crate "openbabel" and "openbabel-sys" synchronized.
  • v0.5.2: smartsparttern.rs: add a test case of symmetric query
  • v0.5.1: smartspattern.rs: find_match() return Vec<Vec<...>>

References

Dependencies

~1.7–3.5MB
~62K SLoC