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JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
EDA is Graphical User Interface and Matlab compiled application for filtration of LC-MS or GC-MS, based on probalistic methods. Including peaks and compounds segmentation with various visualizations. This software can be used for metabolomics, proteomics
StochFit utilizes stochastic fitting methods to model specular x-ray reflectivity or neutron reflectivity data. It provides an easy to use graphical user interface for both model dependent and model independent methods.
easy to use sepctrography software. allow to display spectrography curves, and to overlay severals curves. you can create firste or second derivatives from the curves, or place marks to identify peaks.
finals drawings can be saved as png or pdf files.
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GParticles is a tool to simulate the growth behaviour of two- and three-dimensional nano particles based on a simple grid model, with adjustable (time-dependent) concentrations of the particle's different components.
This project was inspired existing cheminformatics APIs such as the CDK, Marvin, and Frowns. The goal of the project is to produce a full featured cheminfo api for the .Net framework. Early stage dev will focus on data structures and classes for file io.
LSG is a Windows application framework designed for visual data integration and based on Microsoft .NET 2.0 and CAB. An admin utility manages LSG apps, modules, events, and services, and a client integrates the modules and provides functionality hooks.
For companies of all sizes interested in a low-code and digital process automation platform
PMG is a low-code software platform that allows users to configure automation solutions and business applications to drive digital transformation initiatives. From streamlining business processes through automation, to integrating existing systems and filling in point solution functionality gaps, to delivering a collaborative workspace and unified user experience – PMG’s low-code platform does it all without coding. Business users as well as IT resources are empowered to configure, deploy, and maintain solutions that meet their company’s specific needs.
ChemHelper is aimed at high school students and anybody that does not have a good understanding of chemistry. The objective is to have a program that can teach the basics of chemistry, by having interactive tutorials.
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.
Mdxvu is a C code program for Linux, Un*x and Win32/Cygwin. It analyses molecular structures and molecular dynamics (MD) trajectories from the AMBER, GROMACS, TINKER and DISCOVER (TM) programs. Simple graphics are provided by using the X11/XLIB library.
RasTop is a molecular graphics program intended for the visualisation
of proteins, nucleic acids and small molecules based on the popular Rasmol software. The program is aimed at the rapid visualization and analysis of molecules.
EasyChem is designed to draw chemical molecules in an intuitive way, with a very high quality (designed for book-publishing). Exporting is done to various formats (PostScript, Fig, LaTeX, etc.) to help you integrate your drawing in any software you use.
pyPulsar is a program for simulation and fitting of solid-state NMR spectra. It provides scripting facilities using Python.
(This project was not developed for a long time: It will be soon moved in a new project currently developed)
The Periodic Tables Package is an advanced suite of applications for both Windows and Linux that allow chemists and students alike to use the Periodic Table on their computers.
Manuelito is a Java tool for decrypting posttranslational modification (PTM) patterns of proteins based on MALDI mass spectrometry spectra. It was built for analysing the 'histone code' but it can be applied to any other highly modified protein.
Brabosphere is a multiplatform application with two main uses: a 3D molecular visualisation tool and a graphical frontend for the quantum chemical program BRABO.
The JChemPaint Applet and Swing Application are Java programs for drawing 2D chemical structures like those found in most chemistry textbooks. It is based on the Chemistry Development Kit (cdk.sf.net). Downloads, tracker, and source code repository can be found on http://jchempaint.github.com
ProtoFit is software for modeling the acid/base behavior of surfaces. The software is used for parameterizing surface protonation models and for visualization of potentiometric titration data.