Copyright 2019 Mehmet Aziz Yirik

PartGen is an integer partitioning based structure generator.

It is assumed that users have git on their system and have initialised their local directory. For more information set-up-git

To download PartGen source code:

$ git clone https://github.com/MehmetAzizYirik/PartGen.git

To compile EQGen, Apache Maven and Java 1.8 (or later) are required.

PartGen/$ mvn package

This command will create jar file named specifically as "jar-with-dependencies" under target folder.

PartGen.jar can be run from command line with the specified arguments. An example command is given below.

java -jar PartGen.jar -i C6H6 -v -d C:\Users\UserName\Desktop\partgen

The definitions of the arguments are given below:

usage: java -jar PartGen.jar -i <arg> [-v] -d <arg>

Generates structures for a given molecular formula. 

 -i,--molecularinfo <arg>   String of atoms with their implicit hydrogen
                            information (required)
 -v,--verbose               Print messages about the duration time of the
                            generator
 -d,--filedir <arg>         Creates and store the output sdf file in the
                            directory (required)

Please report issues at https://github.com/MehmetAzizYirik/PartGen

For the Generator class, a test class called Test-Generator is built. This test class includes the tests of the main functions. The outputs of the the functions are tested based on the size ( or the length) of the expected output files.

This project is licensed under the MIT License - see the LICENSE.md file for details

• Mehmet Aziz Yirik - MehmetAzizYirik

The developer uses YourKit to profile and optimise code.

YourKit supports open source projects with its full-featured Java Profiler. YourKit, LLC is the creator of YourKit Java Profiler and YourKit .NET Profiler, innovative and intelligent tools for profiling Java and .NET applications.

This project relies on the Chemistry Development Project (CDK), hosted under CDK GitHub. Please refer to these pages for updated information and the latest version of the CDK. CDK's API documentation is available though our Github site.