Search Results for "open-shell" - Page 3

HPLC simulator is a web-based high-pressure liquid chromatography simulation. Adjust a wide range of chromatographic parameters and see their affect on retention times, column efficiency, backpressure, and more.

BinBase is a software for the automatic analysis of Massspec data from LECO GC-Tofs. All code and documentation has been moved to the google code site of this project: https://code.google.com/p/binbase/ And support is provided by the company coding and more, which can be reached under: contact@codingandmore.org

This application allow user to predict microemulsion region based on algorithm consisted of artificial neural networks and random forests. Those techniques combined create Decision Support System. Application was created as a part of project K/DSC/000033 subsidy for young researchers from Polish Ministry of Higher Education.

...The results is reported in *.XLS, *.TXT and *.PNG. ------------------------------------------------------ MionChrom is soon to be replaced by MionMass which isn't a open sourced project.

NMR Spectroscopy tools. See http://connjur.uchc.edu

The information system (IS) “Cantharella: Pharmacochemical database of natural substances” share and sustain pharmacochemical data of all organisms collected for the study of their natural substances, with a controlled access via internet.

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

jPeriodic is a simple table of elements coded in Java providing the user with the most common informations about each known chemical element. By clicking an element a popup will apear containing the selected elements attributes. Additionaly jPeriodic offers a small temperature converter which is able to convert between Celcius and Kelvin. Because jPeriodic is coded in Java the software is platform-independent, meaning you can run jPeriodic on Windows, Mac OS, Linux and many other...

Gavrog stands for "Generation, Analysis and Visualization of Reticular Ornaments using Gavrog". It is a Java library together with a suite of interactive applications for the study of periodic net-like structures in space and their applications.

The Chemical Manager application can be of great help to Organic Chemistry Departments. University research groups will benefit from using this application, since it was optimized for their needs. Currently, Technion Chemistry department is benefiting from it.

iso2l (ˈaisəutuːl, spoken isotool) is a software to calculate the isotopic distribution of a chemical formula or a amino acid chain. The development has been MOVED TO https://github.com/binfalse/iso2l

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.

Fits and scores vertices from models onto reference vertices to find its polyhedral identity and symmetry quantitatively. Java based with GUI

ToxOtis is a Java interface to the predictive toxicology services of OpenTox. ToxOtis is being developed to help both those who need a painless way to consume OpenTox web services and for ambitious service providers...

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

Enjekt! is a unique Java/C based fuel injection system for aircooled Volkswagens. Enjekt! uses software models to control fuel injection instead of relying static look up tables.

Software for modeling pH and buffer capacity in static and dynamic systems.

Adjusting PKL-Files derived from MS-experiments. The development of the project has been MOVED TO https://github.com/binfalse/adjustpkl

Protein Data Bank transformed into an SQL database with a very powerful search engine and a rich web interface. The engine combines chemical, sequence and 3D structure searches. The interface provides statistics, sequence and 3D structure alignments.

Graphical editor using HTML5 canvas for input of chemical structures, molecule interactions, as well as protein sequence and 3D structural motifs. Facilitates searches in chemo-informatics, bioinformatics and structural biology .

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 Native Interface wrapper for the IUPAC International Chemical Identifier (InChI)

The EDAM ENCHILADA - The Exploratory Data Analysis and Management Project's Environmental Chemistry Data Processing and Mining Application.

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.