#cheminformatics #bindings #wrapper #toolbox

openbabel

Rust bindings to cheminformatics toolbox OpenBabel

19 releases

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

#132 in Science

Download history 8/week @ 2024-10-02 1/week @ 2024-10-09 4/week @ 2024-12-04 10/week @ 2024-12-11 104/week @ 2025-01-15

104 downloads per month
Used in 3 crates

MIT license

5MB
112K SLoC

C++ 110K SLoC // 0.2% comments Rust 894 SLoC // 0.0% comments C 680 SLoC // 0.1% comments TypeScript 362 SLoC TCL 52 SLoC // 0.4% comments Shell 6 SLoC

Contains (Mach-o exe, 34KB) a.out, (Mach-o exe, 34KB) a.out, (Mach-o exe, 34KB) CLOCK_T.bin, (Mach-o exe, 17KB) CMakeDetermineCompilerABI_C.bin, (Mach-o exe, 17KB) CMakeDetermineCompilerABI_CXX.bin

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