DataWarrior

DataWarrior is a program for interactive data analysis and visualization. While it is widely used by data analysts in general, it is particular useful for cheminformaticians, because chemical structures and reactions are native datatypes and because of its rich cheminformatics functionality.

DataWarrior runs on all major platforms. Pre-built installers exist for Linux, Macintosh and Windows. Software installers, documentation, sample data, and a support forum are available on https://openmolecules.org/datawarrior.

DataWarrior is built on the open-source projects OpenChemLib and FXMolViewer.

Dependencies

Apart from a working JDK11 or higher that includes JavaFX, DataWarrior needs various free-to-use/open-source dependencies. All required dependency files are provided as part of this project in the ./lib folder. The most important ones are:

• OpenChemLib: Cheminformatics base functionality to handle molecules and reactions
• FXMolViewer: 3D-molecule & protein visualization, editing, interaction using JavaFX (includes Sunflow ray-tracer and MMTF to download and parse binary structure files from the PDB-database)
• Batik: Support for SVG vector graphics
• Database connectors for: MySQL, PostgreSQL, Oracle, Microsoft SQL-Server
• Opsin: IUPAC name conversion to chemical structures
• Substance Look&Feel: professionally designed user interface skin
• Java Expression Parser: for calculating new column data using custom equations

How to download the project

git clone https://github.com/thsa/datawarrior.git

How to build the project

On Linux or Macintosh just run the 'buildDataWarrior' shell script.

How to run the project

After building the project just run the 'runDataWarrior' shell script.

Platform Integration

Ideally, DataWarrior should be installed in a platform specific way that registers its file extentions and causes proper file icon display. Installers for Linux, Macintosh, and Windows, which include proper platform integration, can be downloaded from https://openmolecules.org/datawarrior/download.html.

This platform integration for Windows is not (yet) part of this project. Explanations and scripts of how to build installers for Linux and Macintosh with proper platform integration can be found in the linux and macosx directories.

If you intend to run DataWarrior from self compiled source code and if you cannot or don't want to do the platform integration yourself, then you may still install DataWarrior with the official installer and then replace the original datawarrior_all.jar file with a freshly built one.

How to contribute

Contact the author under the e-mail shown on https://openmolecules.org/about.html

License

DataWarrior. Copyright (C) 2023 Thomas Sander & Idorsia Pharmaceuticals Ltd.

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.

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