RInChI

RInChI (Reaction InChI) source code. Coded in C++ with a C and Python interface.

Contents

Overview of the most important folders in this repository.

    +- doc/                  Documentation.
    +- INCHI-1-API/          InChI source code.
    +- scripts/              Helper scripts.
    +- src/                  RInChI source code.
        +- example_apps/           RInChI command line application.
        +- rinchi_lib/             RInChI as shared library, for use in e.g. Python.
        +- rinchi_ora_cartridge/   RInChI as plug-in for Oracle databases.
        +- test/                   Automated test suite.

Building

RInChI uses InChI 1 as its foundation and so the InChI source code is included in the INCHI-1-API folder. The INCHI-1-API folder is the result of running scripts/download_inchi_source.sh.

RInChI has been built with Visual Studio 2010 on Microsoft Windows and GCC on Linux. Tested platforms are Microsoft Windows 7 64-bit (32- and 64-bit builds), Debian 7.7 (32-bit and 64-bit builds) and Debian Wheezy Linux on Raspberry Pi (Arm v6 32-bit).

On Windows .SLN files are available. On Linux you can load the .pro project files into QtCreator or use the provided Makefile-s generated by qmake.

If any RInChI app requires special configuration before building, a BUILD.TXT file will be present in the app's directory.