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

This data archive contains all data and software described and used in the following publication: Thomas Weymuth, Jan P. Unsleber, Paul L. Türtscher, Miguel Steiner, Jan-Grimo Sobez, Charlotte H.Müller, Maximilian Mörchen, Veronika Klasovita, Stephanie A. Grimmel, Marco Eckhoff, Katja-SophiaCsizi, Francesco Bosia, Moritz Bensberg, Markus Reiher, "SCINE --- Software for Chemical InteractionNetworks", in preparation. The directory structure is as follows: software: contains all software used for the example exploration 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. start.py: script to initialize the database with the reactants 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" 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" puffin_1.3.0.sif: Singularity image containing a full Puffin instance (version 1.3.0) to execute all calculations of the exploration submit_container.sh: script to submit the Puffin image to the queueing system data: 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