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 ./art

A 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 html

It is then available at:

<browser name> docs/build/html/index.html

In 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.txt

How 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.

Furthermore, when publishing results obtained with any SCINE module, please cite the following paper:

T. Weymuth, J. P. Unsleber, P. L. Türtscher, M. Steiner, J.-G. Sobez, C. H. Müller, M. Mörchen, V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher, "SCINE—Software for chemical interaction networks", J. Chem. Phys., 2024, 160, 222501 (DOI 10.1063/5.0206974).

Support and Contact

In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.