openmolecules.org

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/help/basics.html

Free services all around molecules. Main and Detail Views. Reference and Example Files. Paste Data from the Clipboard. Import Data from Databases. Graphical 2D- and 3D-Views. Bar Charts And Pie Charts. Box Plots And Whisker Plots. Chemical Search And Replace. Unifying 2D Atom Coordinates. Data From Custom URL. Recording and Running Macros. Global and User Macros. Macros From Command Line. This section explains general concepts and explains important keywords. Main View Area and Detail Area. Can be maximi...

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/propertyexplorer/index.html

Free services all around molecules. Is a free tool to predict physico-chemical and toxicological molecular properties, which need to be optimized when designing pharmaceutically active compounds. It was originally developed by T. Sander and used at Actelion Pharmaceutical Ltd. as integrated component of the compound registration system in the drug discovery department. As. More information about properties and algorithms. First public release of DataWarrior. DataWarrior was upgraded to version 4.4&#4...

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/datawarrior/index.html

Free services all around molecules. A Free Cheminformatics Program for Data Visualization and Analysis. Functionality is described in detail in its user manual. Installers for Linux, Macintosh and Windows can be downloaded from the download page. Can be freely used for academic and commercial purposes. However, it may not be sold, neither alone nor as part of a package. Without the integration layer as a stand-alone tool to the public. First public release of DataWarrior.

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/name2structure.html

Free services all around molecules. This page lets you easily convert compound names, IUPAC names, SMILES codes and CAS numbers into chemical structures. On the back end it employs the OPSIN. Java library from the University of Cambridge, the CACTUS. Online service provided by the National Cancer Institute and openmolecules software. 3D structure images are random low energy conformers rendered on-the-fly using the ray tracing engine SunFlow (see example below). Substance name, CAS-No, Smiles:.

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/index.html

Free services all around molecules. Welcome to this website, which was created as a platform to publish cheminformatics tools in the hope to contribute something useful for synthetic and medicinal chemists. While the name-to-structure. Service should run in any browser, more complex tools are Java applets. And, therefore, need an installed Java Runtime Environment to work. Torsion Explorer was released in 2012. First public release of DataWarrior. An interactive data analysis and visualization software w...

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/webreactions/tutorial.html

Free services all around molecules. The Aldol Reaction as Search Sample with. Program is largely self-explanatory and detailed instructions should not be necessary. Green messages at the bottom of the screen act as a guide through the search process. For illustration, however, the four steps in the procedure are followed through here for a simple aldol reaction as the query. 1 Defining the Query Reaction. 2 Running the Query Reaction. Is now selected the whole reaction appears on the screen. Typically.

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/datawarrior/features.html

Free services all around molecules. Interactive data visualization and analysis. Realtime data filtering on alphanumerical and chemical criteria. Prediction of molecular properties from the chemical structure. Dedicated cheminformatics modules support drug discovery. Installation contains user manual and many example files. Runs on Linux, Macintosh (with retina support) and Windows. Computationally demanding algorithms use all processor cores. Reads and writes its own native text-based file formats.

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/propertyexplorer/applet.html

Free services all around molecules. This applet predicts physico-chemical properties and detects potential toxicity risks for any drawn chemical structure in real time. Prediction results are valuated and color coded. Unfavorable properties or those with a high risk of side effects. Like mutagenicity or poor intestinal absorption are shown in red. Color instead indicates drug-conform. More about the properties. First public release of DataWarrior.

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/chemistryapplets.html

Free services all around molecules. Menu of this website contains interactive cheminformatics applets that may prove useful to synthetic or mecinal chemists. They allow you to easily. Search for literature precedents of chemical reactions ( WebReactions. Predict physico-chemical properties from molecular structures ( Property Explorer. Explore molecule conformations by showing typical dihedral angles of rotatable bonds ( Torsion Explorer. All applets in the Chemistry Applets. Then no information is sent ...

baldurweb.com

www.openmolecules.org

http://www.baldurweb.com/datawarrior/download.html

Free services all around molecules. Download DataWarrior V4.4.1. Was developed in the Java programming language and needs a Java Runtime Environment (JRE) installed on your computer to work. Linux distributions usually come with Java preinstalled. MacOS-X typically asks, whether to install a JRE once you try launching DataWarrior. With a JRE missing. On Windows, if no JRE is installed, DataWarrior. Would simply refuse to start. Also supports the OpenJDK. Is a dmg image file. Is an .msi file using the...