The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to the open mzML/mzXML formats.
Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.
Object-oriented crystallographic library and program, for the analysis of Crystal structures from scattering experiments: optimized scattering computation, Graphical interface for structures and data, global optimization algorithms.
2D molecule editor
Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.
A small tool for chemists and chemistry amateurs
A very simple program. For balancing chemical equations and for converting units (Temperature, Weight, Pressure, Volume, Radiation, etc). It is coded with VC++6. For Win32. MFC.
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work, please...
xylib is a portable library for reading x-y data from powder diffraction, spectroscopy and other experimental methods. Supported formats: VAMAS, pdCIF, Bruker, Philips, Rigaku DAT, Sietronics CPI, DBWS/DMPLOT, Koalariet XDD and others.
Animp is an OpenGL program to display movies of particles in motion where the movies are produced by adding calls to animp library routines to simulation code written in either C++ or Fortran. Animp can also display molecules read from PDB files.
OPEN GENERAL SCIENTIFIC INTERFACES homepage : http://www.opengsi.org
Beryllium¹º is a program designed to facilitate the creation of group safety data sheets (GSDSs) for hazardous substances and processes. The created GSDSs fulfill the conditions of EG Nr. 1272/2008 (Globally Harmonized System of Classification and Labelling of Chemicals, GHS) and §20 Gefahrenstoffverordnung (German regulation and version of European Union Directive 67/548/EEC: Safety advice concerning dangerous substances and preparations).
NanoHive is a modular simulator used for modelling the physical world at a nanometer scale. The intended purpose of the simulator is to act as a tool for the study and development of nanotech entities. The project will also focus on the simulation of complex biological applications such as Targeted Drug Delivery by simulating nanowires, magnetic nanoparticles and others. Updates will follow from January 2017.
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.
Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.
CDL provides a generic C++ framework to write algorithms for the calculation of molecular descriptors. CDL provides efficient substructure search, fingerprints and pharmacophore algorithms, and many more for the calculation molecular descriptors.
4-Dimensional Cell Simulator (4DiCeS) is a framework on hybrid (stochastic and deterministic) modeling and simulation of (whole) cell environments in 4D. The framework may incorporate any reaction and diffusion algorithms applicable in a 4D grid layout.
Structlab is a machine learning C++ framework for structured domains, which provides a toolbox of learning methods and tools for preprocessing and visualization. It also provides a GUI to setup elaborate experiments in a visual and intuitive way.
ChemE aims to be a library for performing analytical operations specific to chemical engineering.
Soft for ab initio and MD simulating of water system. Contains program for ICE: construct ice, specific monte-carlo simulation, proton rearrangement calculations; for PDB-water: calculate rotation energy profile, for Effective Fragment simulations.
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.