Data Set for the Journal Article "SCINE - Software for Chemical Interaction Networks"

<p>This data archive contains all data and software described and used in the following publication:</p> <p>Thomas Weymuth, Jan P. Unsleber, Paul L. T&uuml;rtscher, Miguel Steiner, Jan-Grimo Sobez, Charlotte H.<br>M&uuml;ller, Maximilian M&ouml;rchen, Veronika Klasovita, Stephanie A. Grimmel, Marco Eckhoff, Katja-Sophia<br>Csizi, Francesco Bosia, Moritz Bensberg, Markus Reiher, "SCINE --- Software for Chemical Interaction<br>Networks", in preparation.</p> <p>The directory structure is as follows:</p> <ul> <li>software: contains all software used for the example exploration <ul> <li>requirements.txt: lists all Python packages needed to create the virtual environment with which the exploration has been carried out; the virtual environment was created with Python 3.6.8.</li> <li>start.py: script to initialize the database with the reactants</li> <li>step_1.py: script to create the first set of reaction trials; after having set up the trials, execute the script "start.py" with the option "continue"</li> <li>step_2.py: script to create the second set of reaction trials; after having set up the trials, execute the script "start.py" with the option "continue"</li> <li>puffin_1.3.0.sif: Singularity image containing a full Puffin instance (version 1.3.0) to execute all calculations of the exploration</li> <li>submit_container.sh: script to submit the Puffin image to the queueing system</li> </ul> </li> <li>data: &nbsp;contains a complete dump of the database created during the example exploration; additionally, this directory contains a script called "import.sh" which can be used to reimport the data into a MongoDB instance</li> </ul>