Instruction for the command 'lkcombu' in the "KCOMBU" program

Jan 6, 2014
Takeshi Kawabata
Laboratory of Protein Informatics
Institute for Protein Research, Osaka University

[Reference for KCOMBU]
Kawabata T. Build-up algorithm for atomic correspondence between chemical structure. J.Chem.Info.Model., 2011, 51, 1775-1787.

The program 'lkcombu' is chemical structure comparison using compound library.


The source code of the kcombu is mainly written in C, and developed and executed the linux environment. Some additional programs for 2D graphics and statistical analyses are written in python. For the installation, you need the gcc compiler. If you want to use another compipler, please change the "Makefile" in the "src" directory. The standard installation procedures are as follows:

  1. download the file "kcombu-src-[date].tar.gz" file.
  2. tar zxvf kcombu-src-[date].tar.gz
  3. cd src
  4. make -f Makefile.lkcombu

If the sources is successfully compiled, an execution file "lkcombu" will appear in the "../src" directory.

Format of the file generated by lkcombu program