Open Source Java Chemistry Software - Page 6

A Java-based tool to visualize, integrate and analyze LC-MS/MS proteomics data.

QSAR is a project that aims to build a GUI that enables people to build quantitative structure activity (or property) relationship models. It will use parts of CDK (cdk.sf.net), JOELib (joelib.sf.net), R (www.r-project.org) and other projects.

Raman Data Search and Storage (RDSS) software was developed as an analytical tool for a fast and accurate identification of unknown minerals by comparison of their spectra with the indexed library of data. A search function was implemented to enable users to find a specific peak value. Using the asterisk character (*) as a placeholder for one or more unknown peak value(s), the software will return the best match(es). Besides the search utility by the Raman band positions, which was proven to be priceless in the interpretation of Raman spectra, the RDSS software gives the user the ability to display and inspect the Raman spectra quickly and very efficiently. Users can zoom into the Raman spectrum, shift in any direction the wavenumber and the intensity axes, and if any part of the spectral display is clicked, that region will be highlighted and the specific wavenumber returned. A photo for every sample entry stored in the database is also available.

ReactionLab is a software package aimed for a unified computer environment to kinetic modeling of chemical reaction systems. The present implementation is founded on Matlab and Java-Swing GUI, with an interface to legacy C (and Fortran) codes.

Scaffold Hunter is a JAVA-based software tool for the analysis of structure-related biochemical data. It enables generation of and navigation in a scaffold tree hierarchy annotated with various data.

Open Source Clinical Information Management System. From research to laboratory. Gathering / storing of analytical data within an SQL database.

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

ScreeningAssistant is a software based on JOELib and dedicated to the management of chemical databases. It allows the user to select a set of compounds for screening tests (High Throughput Screening or Virtual Screening).

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.

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

Swarm framework for chemicals, to neurons, to group models and species models and etc. I will try to keep one version of the code independent of any platforms, but I will also be integrating the code with JADE, JBoss and my software.

Tabla periódica completa con funciones especiales únicas. Desarrollada en Java como proyecto final del área de Química en Ingeniería de sistemas segundo semestre.

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...

A sorting tool for Bioinformatics, Biochemistry and/or Molecular biology. This sorts nucleotide sequences aligned using "ClustalW". There may be a way to do this w/ original app, but someone I know couldn't figure out how - thus this project was born

VMS Draw provides general utilities (e.g. normalization, conversion, and other manipulations of several spectra at the same time) and a flexible graphical user interface (GUI) for an easy use by non-specialists which allows a seamless flow of information between experimentally and theoretically oriented researchers. Finally, it permits effective interactions with other electronic structure codes [e.g., nuclear magnetic resonance (NMR), microwave] even if Gaussian 16 offers the widest set of methods for computational spectroscopy.

This project is an interactive viewer for 3D virtual screening data.

Comments: Confirm that the food you eat is health with this app.Including over 5000 ingredients!!! System Requirements: Java 1.8.0_45++ required.

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

AlkaCalc assists with the creation of soap recipes for either liquid (potassium hydroxide) or bar (sodium hydroxide) soaps by calculating the amount of lye needed to saponify any combination of soapmaking oils.

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.

chemicalInventory is a chemical intelligent tool for managing chemical inventories. Main features: Find chemicals via substructure or text searches. Manage container and shelf locations, check containers in and out or transfer containers between users.

The ChemSense Studio software supports the creation and sharing of text, images, graphs, drawings, and storyboard animations of chemical processes. The ChemSense Animator can be run as a separate, stand-alone application. See http://chemsense.sri.com

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