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Maximum Common Substructure solver

This is a Maximum Common Substructure solver written in ANSI C. Download the source code package from here. Precompiled binary will be provided later.

We also provide an interactive and easy-to-use web application if you just need to play with a few compounds.

To compile, you must have Boehm's GC installed. For most linux system, installing libgc-dev package would suffice. After uncompressing the downloaded file, change into the generated folder, and run:

./configure

This will configure the code properly for your computer. If this does not generate any error message, you can go ahead and run:

make

A reusable library file libmcs.a will be generated. Folder tests include some sample C programs using this library file. You may also build a Python module and/or a R package by add --enable-python and/or --enable-R to the ./configure command. Consult the included README for more information.

Enjoy!