Open Source Chemistry Software

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 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.

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.

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 for conversion of Chemical file formats; but ConvertMAS mainly works on mol, mol2 and sdf effectively.

The ECOMAC is win32 application used for acquisition and control of chromatographic process, communication with chromatographic devices and storing data for next evaluation. It is written in C. The registration code is needed for full features.

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

OBExtensions is a extension library for the chemoinformatics library Openbabel. It provides extensions to Openbabel, being mostly GUI widgets. OBExtensions has a 2D/3D viewer, 2D coordinates generator and some other extensions.

Project for develop force fields with using ab-initio calculations

Monte Carlo simulations of various classes of asymmetric exclusion processes (ASEP) with open and periodic boundaries. ASEP is a paradigmatic model of non equilibrium statistical mechanics. It can be utilized to model various non-equilibrium phenomena in Biology such as molecular motor transport and protein synthesis. The code's comments will be gradually expanded upon; if there are mistaken or unclear comments they will be corrected. We cannot give an estimation as to when because this is a side-project of ours, and the comments are not crucial to the code's workings.

This is an implementation of the adaptive biasing force method (ABF) in NAMD. The code for ABF was developed by Eric Darve, Stanford University. ABF is a method created by E. Darve and A. Pohorille to calculate the free energy of bio-molecules.

BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.

An open source suite of utilities for brewers implemented in JavaFX

The Octet-CDK interoperability package.

Numerical Resolution of the Inverse Problem for Chromatography using Evolutionary Algorithms and Adaptive Multiresolution. The goal is to identify the multicomponent equilibrium isotherm from experimental chromatograms.

Source code for the Chemical Informatics and Cyberinfrastructure Collaboratory project.

CT8K is an experimental quantum chemistry program intended to bring state of the art methods to the desktop PC

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.

Cocoa/Objective-C chemical analysis and computation program; includes gas laws, solutions/solubility, stoichiometry, periodic tables, et alii.

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.

Collection of scripts converting structure data files into different formats (e.g. CTRL to POSCAR).

CoolingPower is NOT in a condition for use at this time. A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for Unix-based machines, from the terminal. Fluid state properties and Steam Tables can be printed to the screen or to file. Compiling and execution utilizes the GNU Scientific Library derivative functions and the Boost.signals2 and Boost.bind libraries. Unix-based operating systems also require the Boost program options library. The repository is structured as described in https://nvie.com/posts/a-successful-git-branching-model/ .

ElementViewer visualizes the elements of the PSE in 3d using the Bohr model.