OpenBabel bindings for Rust

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

• v0.5.4: add pdb format, branch v0.5.4 shall be rebased.
• 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

• Code structure: libcurl bindings for Rust
• Openbabel documentation
• Substructure Searching
• OBSmartsPattern Class Reference