#cheminformatics #bindings #wrapper #toolbox

openbabel

Rust bindings to cheminformatics toolbox OpenBabel

18 releases (4 breaking)

0.5.3 Jan 5, 2023
0.5.1 Dec 16, 2022
0.5.0 Oct 16, 2022
0.3.3 Jul 31, 2022

#808 in Science


Used in 3 crates

MIT license

5MB
109K SLoC

C++ 109K SLoC // 0.2% comments Rust 875 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

~1.6–3MB
~54K SLoC