#cheminformatics

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

#223 in Science

Download history 27/week @ 2023-05-31 2/week @ 2023-06-07 18/week @ 2023-06-14 41/week @ 2023-06-21 46/week @ 2023-06-28 20/week @ 2023-07-05 9/week @ 2023-07-12 19/week @ 2023-07-19 12/week @ 2023-07-26 7/week @ 2023-08-02 16/week @ 2023-08-09 32/week @ 2023-08-16 26/week @ 2023-08-23 5/week @ 2023-08-30 53/week @ 2023-09-06 13/week @ 2023-09-13

97 downloads per month
Used in 3 crates

MIT license

5MB
110K 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