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.
    +- scripts/              Helper scripts.
    +- src/                  RInChI source code.
        +- example_apps/           RInChI command line applications.
        +- 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. The InChI source code must be present in a folder next to the RInChI folder, e.g. clone the InChI and the RInChI code from git into two folders in the same parent folder:

    +- <parent folder>
        +- InChI/
        +- RInChI/

RInChI has been built with Visual Studio 2019 on Microsoft Windows and GCC on Linux, Mac and Raspberry Pi. Tested platforms are Microsoft Server 2016 (32- and 64-bit builds), CentOS 7 (x86_64-bit builds only), Mac OS Monterey 12.6 (Mac M1), and Debian Stretch and Debian Bullseye on Raspberry Pi (Arm v7).

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 (and then fixed-up by script to remove qmake-dependencies and adjust for Mac and Raspberry environments).

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