Search Results for "clip-4-win"

Over 1,000,000 page views per month. Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other...

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 fork of AutoDock Vina that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project.

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.

This a cyclic voltammetry (CV) program created for teaching CV undergraduate chemistry students. For research, download the version from https://sourceforge.net/projects/cvsimplus/ . CVSim uses the implicit method to simulate diffusion. Development of new methods for more accurate simulation of the diffusion is under way. For more details and discussion contact me at akeramid@ucy.ac.cy.

QXRD is software for the acquisition and analysis of X-ray data taken with 2 dimensional detectors. The software can drive a Perkin Elmer XRD series flat panel detector and can be remote-controlled via a socket interface, or directly from SPEC

mzMatch is a Java collection of small commandline tools specific for metabolomics MS data analysis. The tools are built on top of the PeakML core library, providing mass spectrometry specific functionality and access to the PeakML file format.

Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) is an application to simulate the NMR experiment based on the quantum mechanical density matrix formalism. It is available for Mac OS X 10.6 and above and iOS 5.1.1 and above. Please refer to the paper published in Concepts In Magnetic Resonance, 2011, 38A (2), 17-24.

ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.

KherveFitting is a fully Open Source XPS Fitting software that is simple , snappy, easy to use and available across all platforms (Windows, Mac OS, Linux). The software is written in Python using well known libraries: Numpy, lmfit, matplotlib, panda. KherveFitting can open Excel files (.xlsx) or import/convert VAMAS files (.vms) into Excel format. Four background types available: Linear, Shirley, Smart, Adaptive Smart. Drag the red lines on the plot to set the background range. Fit...

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.

Quantities provides an interface to the use of numbers which are associated with a dimension and a unit (physical quantities) in computer calculations (quantity calculus) just like C++ built-in types.

"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data...

Luscus is the program for graphical display and editing of molecular systems. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large. Luscus can also visualize dipole moments, normal modes, molecular orbitals, electron densities and electrostatic potentials. In addition, simple geometrical objects can be rendered in order to point out a geometrical feature or a physical quantity. The program is developed as a graphical...

chemical viewer written in C++ (Qt, RDKit) Source code: http://github.com/dualword/dualword-chem

The program does nmr product operator calculations for one, two, three and four spins. Receiver phase cycling is possible in conjunction with pulse phase cycling to simulate coherence pathway selection. An extensive manual and help files are included. Currently running under Linux and Windows.

Fast and efficient 3D pharmacophore search developed by the Camacho Lab (http://smoothdock.ccbb.pitt.edu) at the University of Pittsburgh. Source code is available through the svn repository.

In the regulatory assessment of chemicals (e.g. under REACH), Quantitative Structure Activity Models (QSAR) are playing an increasingly important role in predicting properties for hazard and risk assessment. This implies both a need to be able to identify relevant QSARs and to use them to derive estimates and/or have access to their precalculated estimates. To help meet these needs, the JRC QSAR Model Database is established and freely accessible through http://qsardb.jrc.ec.europa.eu/qmrf...

Effectopedia is open knowledge aggregation and collaboration tool that provides a means of describing adverse outcome pathways in encyclopedic manner.

A Suite of Programs implementing a fast approach to the Debye Function Analysis (DFA) of powder diffraction data from nanocrystalline and/or non-ordered materials. See J. Appl. Cryst. 2015, 48, 2026-2032

OpenChrom is a tool for gas chromatography and mass spectrometry. The focus is to handle data files from different GC/MS and GC/FID systems and vendors. Its functionality and algorithms can be extended using a flexible plugin approach, based on Eclipse RCP.

Create chemical equilibrium and predominance area diagrams easily

EChem++ is a software system based on an object oriented approach to electrochemical experimentation, simulation, and data analysis. Currently, development emphasis lies on the modelling and simulation as well as the analysis modules.