Merge branch 'main' of https://github.com/RECETOX/ei_spectra_predictions

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README.md

@@ -2,4 +2,14 @@
 
 This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
 
-For details on how to run the spectra prediction workflow, see this [README](/codes/README.md).
+For details on how to run the spectra prediction workflow, see this [README](/codes/README.md).
+
+## Overview
+* The [analysis](/analysis/) folder contains all resources related to the figures and tables presented in the paper.
+* The [codes](/codes/) folder contains the scripts for the actual workflow to predict spectra with QCxMS using an HPC.
+* The [templates](/templates) folder contains the templates which are required by the scripts to create the input files for the workflow.
+* The [data](/data/) contains the simulated spectra as well as the input structures in SDF format.
+
+## Acknowledgements
+This work is supported by Research Infrastructure RECETOX RI (No LM2018121) financed by the Ministry of Education, Youth and Sports,
+and Operational Programme Research, Development and Innovation - project CETOCOEN EXCELLENCE (No CZ.02.1.01/0.0/0.0/17_043/0009632).