Automated Reaction Templates
Project description
SCINE Art: Automated Reaction Templates
Introduction
With SCINE Art you can extract reaction templates from complex chemical reaction networks in an automated fashion. Based on this Python framework, workflows can be built that apply the extracted templates to new network explorations.
License and Copyright Information
Art is distributed under the BSD 3-clause “New” or “Revised” License. For more license and copyright information, see the file LICENSE.txt in the repository.
Installation
Prerequisites
The key requirements for Art are the Python packages scine_utilities and scine_molassember. Optionally the scine_database can be used. These packages are available from PyPI and can be installed using pip. However, these packages can also be compiled by hand. For the latter case please visit the repositories of each of the packages and follow their guidelines.
Installation
Art can be installed using pip (pip3) once the repository has been cloned:
git clone <art-repo>
pip install ./artA non super user can install the package using a virtual environment, or the --user flag.
The documentation can be found online, or it can be built using:
cd art
make -C docs htmlIt is then available at:
<browser name> docs/build/html/index.htmlIn order to build the documentation, you need a few extra Python packages wich are not installed automatically together with Art. In order to install them, run
cd art
pip install -r requirements-dev.txtHow to Cite
When publishing results obtained with Art, please cite the corresponding release as archived on Zenodo (please use the DOI of the respective release).
In addition, we kindly request you to cite the following article when using Art:
J. P. Unsleber, “Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application”, J. Chem. Inf. Model., 2023, 63, 3392.
Support and Contact
In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.
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