RExIL

version 1.0

RExIL version 1.0 software is a freely available standalone tool, which is exclusively developed for evaluating the risk and fate of newly designed (and already known) ionic liquids. This software package consist of three unique modules, i.e., i) Property Predictor, ii) Virtual Screener, iii) Fate Predictor. All these modules work on a knowledge-rich database (knowledge base), which comprise 28 QSTR/QSPR models that encode several eco-toxicity, cytotoxicity and physicochemical endpoints. Along with these modules, one can also execute and employ two widely used open-source standalone software tools, i.e, JChemPaint version 3.3 (a chemical structure editor) and PaDEL-Descriptors version 2.21 (a descriptor calculating software) and a 'Universal SMILES Generator' tool.

To Download and Run the RExIL v1.0 Tool

Click on the download link below (it will direct you to google drive) and then press "ctrl + S (Windows) or cmd+S (Macs)" to save as zip file. Extract the .zip file and click on the .jar file to run the program.

Download RExIL Tool version 1.0 : Click Here

To cite

RExIL version 1.0, CRAB Project, Laboratory of Environmental Chemometrics, University of Gdansk, POLAND, 2018.

Note: The program folder consist of three sub-folders entitled as "Data", "Lib" and "Output" and a executable JAR file, for instance, “RExIL.jar”. For user convenience, user may keep input files in the "Data" folder and may save the output file in "Output" folder. "Lib" folder consists of requisite library files as well as other necessary files required for smooth running of the program. Thus, it is advised not to rename or remove the ‘’Lib” folder from the program folder where the executable jar file is kept, otherwise the program will not work. The input file type (.xlsx/.xls/.csv) and the format of the input data is same for all three modules. Also one can check the file type and format of input file (sample files) that are provided in the “Data” Folder as well as under “Snapshot and I/O” section of this website.

WE ARE :

Laboratory of Environmental Chemometrics

Faculty of Chemistry, University of Gdansk

Wita Stwosza 63, 80-308 Gdańsk, POLAND

PROJECT Funded by :

National Science Center (Poland) (grant no. UMO-2012/05/E/NZ7/01148)

Project: Computational Risk Assessment of ionic liquids Before their use in net technologies (CRAB)