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.
A C++ chemistry libarary. Implemented tripos force field. Can do low mode conformational search, generalized born model, conjugate minimization, and more ...
A multi-procedure, multi platform electron spectrum evaluation program, with special options for atomic physics and XPS/UPS spectroscopy.
The Synaptic Simulator is a program which simulates models of single neuronal synapses and compartments, complex constructs of such models. Furthermore the program is able to regain parameters by fitting simulated results with experimental data.
ARGonWin - Automatic retrosynthesis generator on (X)Windows: COMPUTERASSISTED ORGANIC SYNTHESIS / Chemoinformatics package to propose a chemical synthesis for an organic compound given its structural formula. (C++ XWindows/MSWindows). Based on OpenBabel.
A Qt-based implementation of matrix algorithms for solving linear equations. Includes common matrix operations such as addition, subtraction, multiplication, scaling, and more.
Library for manipulating and exchanging powder diffraction data files in various formats.
This project provides an "embedded expert system", i.e. a limited ability inference engine, with a demo rule set, taken from the field of X-ray Photoelectron Spectroscopy.
NEMESIS - Molecular Modelling Package.
BlochLib is an expression template library of generic data structures and algorithms to perform large scale nuclear magnetic resonance classical and quantum mechanical spin simulations, with many I/O capabilities,and integrated numerical routines.
Trelis is a graphical Monte Carlo simulation tool for modeling the time evolution of chemical reaction systems involving small numbers of reactant molecules, such as occur in subcellular biological processes like genetic regulatory networks.
In many parallel scientific applications the process of grid generation, decomposition, message passing, and performance measurements are of similar stucture. The projects intention is to develop a generic function library that will contain all these.
is a C + + library for simulating physical and chemical
Professional periodic table of elements
librysq is C/C++ implementation of the Rys quadrature for computing arbitrary electron repulsion integrals on CPU and CUDA GPUs. A FORTRAN interface is provided for compatibility with the existing chemistry packages.
A library of optimized parameters and example source code for the use of generalized Langevin equation in molecular dynamics.
Generic C++ library for the training and evaluation of predictive and classification models from data matrices as used in bio- and chemoinformatics. SiMath provides a simple interface to a broad range of tools like SVM, PCA, SOM, k-means clustering.
ezData is a cross-platform data processing program designed for data acquired from chromatography, CE, spectroscopy, and other data in need of peak-definement, data comparison, graphic viewing, and formated data report. (based on wxWidgets)