ConGENER iconConGENER 1.0

ConGENER is a software package for combinatorial generation and characterization of molecular libraries.
ConGENER is a software package for combinatorial generation and characterization of molecular libraries containing substitution isomers, so called congeners. The molecules are built by substituting hydrogen atoms in the parent molecule with a combination of desired atoms. The ConGENER program is described in Sections 2-5. The scripts to run QM calculations are described in Section 6.

ConGENER has been written in standard C++.

Requirements:

· g++

INSTALLATION:

To compile under any common Linux/Unix distribution, just type:

g++ congener.cpp –o congener

In order to use the program, execute the „congener" binary.

The program runs in the interactive mode asking user a number of questions about the geometry of the parent molecule and isomer space to be expanded. However, to facilitate running multiple jobs or restarting, all answers can be combined as one input file. In order use the passive mode and read the input file use:

./congener < input_file

The information how to prepare input data for ConGENER is described in the following sections of this manual.

last updated on:
March 10th, 2008, 10:47 GMT
price:
FREE!
developed by:
Maciej Haranczyk
license type:
GPL (GNU General Public License) 
category:
ROOT \ Science and Engineering \ Chemistry

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