Search Results for "2-plan"

...(Postgres and Oracle have been tested). The two applications have been initially developed for small molecule drug discovery research. However, they can be extended for use in other data domains.

An analogous project written in C# can be found here: https://github.com/swharden/JLJP Liquid junction potential calculator. It's a tool for scientists and engineers who have to do with electrochemistry and electrokinetics. When two solutions containing ions are put into contact, possibly through a porous diaphragm, a voltage develops across them. The calculation of the voltage is not trivial. The program is written in Java. Includes classes that can be included in other programs, together with graphical interfaces (also as an applet).

SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure).

ConvertMAS - molecule converter; use to convert Chemical File Formats. It works on mol, mol2 and sdf files. It converts single file to respective formats. It will split sdf file with multiple molecules into seperate single files of any desired format. Also ConvertMAS creates sdf files from joining of mol, mol2 and sdf files. This is stand alone application; hence no need of internet connectivity to get results. It will generate output files in less time. Various online tools are available...

OPEN GENERAL SCIENTIFIC INTERFACES homepage : http://www.opengsi.org

This application is intended to help students with the basics of chemistry. It can solve basic gas laws equations, and find the molar mass of a compound or element. These tasks allow students to cut the repetition out of basic chemistry.

ScreeningAssistant 2 is a modular software dedicated to perform various simple and advanced chemoinformatics analysis around chemical libraries.

VetoSys is a management system that includes whole veterinary clinic management : animals, owners, account controls... You can use this tool to achieve its sales to the fund, its orders for products or veterinary services. A module for inventory are available.

JTHERGAS (a JAVA implementation of THERGAS) estimates thermodynamic information from two dimensional graphical representations of molecules and radicals based on the Benson additivity method.

Algorithms that optimally & efficiently map atomic reactions. See 1) Atomic Reaction Mapping {Crabtree: amazon, b&n} 2) J. of Exp. Algorithmics, Vol 13 {Crabtree, Mehta} 3) J. Chem. Inf. Model., 2010, 50 (9), pp 1751–1756 {Crabtree, Mehta, Kouri}.

Java Data Processing Project aims to manipulate text file containing scientific data such as time/intensity scan or spectrum. Jdpp provide large flexibility to read all possible time duration and date format. It is originally design to treat MS data.

The Molwind project aims at developing Open Source software to visualize relationships among molecular entities such as chemical structures on the basis of NASA WorldWind. Different levels of complexity get visible by zooming in areas of interest.

Source code for the Chemical Informatics and Cyberinfrastructure Collaboratory project.

Chemical Equations with Cows

Mathematics, Chemistry and Bio-informatics semantic knowledge editor and simulation environment. It should serve as interactive science learning program or science classroom notebook and workshop.

The aim of the project is to provide open source collection of algorithms in the field of spectroscopy: data handling and processing, modeling and artificial intelligence tools.

2-D chemical structure drawing program

Structure is a framework for two-dimensional molecular visualization written in Java and based on Octet.

The Octet-CDK interoperability package.

A Java applet that displays NMR and IR data inside of a website with zoom functionality. Especially useful for academic websites.

Solubility provides a GUI allowing users to develop regression models to predict the aqueous solubility of a molecule. Users can choose or create descriptors and/or atomic typing parameters, train the model, and apply it to large databases. 100% Java.

An open source suite of utilities for brewers implemented in JavaFX

this is a small project which provides several mathematical function useful for a chemist or somebody working with mass specs. The goal is to provide several cuda and c based functions which can be easily accessed using java, groovy and python.

The program fuses 2 sets of molecules. It tries different relative positions of molecules before binding them, so that there is no or minimal intersection in the resulting molecule. The atom to be fused in a molecule is labeled with an R symbol.