Software Directory

A UK based software database for chemistry

Drawing of chemical structures and reaction mechanisms.

chemistry drawing programm

WWW user interface for file conversion. PDB, MDL, MOL2, XYZ, Alchemy, CHARMm) into images (GIF, PS, RGB, RAS, BMP, PPM, molfiles (PDB, MOL2) into VRML files

The CS ChemOffice suite includes CS ChemDraw(tm), the

ChemOffice Professional is a scientifically intelligent, integrated suite of personal productivity tools that enables scientists and researchers to capture, store, retrieve and share data and information on compounds, reactions, materials and their properties. ChemOffice Professional helps chemists and biologists to efficiently keep track of their work, visualize and gain a deeper understanding of their results and correlate biological activity with chemical structures.

Drawing of molecular structures. Extended DREIDING molecular mechanics force fields geometries, includes hydrogen bonding, calculates anumber of physical parameters.

Chemistry, Graphics, visualization, virtual reality, Structure, Teaching.
Description: All-purpose chemical drawing and graphics software. Use templates or free-hand. Click and draw molecules, ions, stereobonds, text, polygons, arrows, etc. Automatic calculation of MW and formula. See estimates of density, refractive index, molar volume, etc. Includes a molecular mechanics 3D optimizer for organic compounds, and a 3D viewer.

Little utility program to scan a CAD4 data file for reflections which are suitable for making psi scan data for an absorption correction. The new twist is that if a reflection passes some preliminary criteria (on theta and net intensity), but the chi value is too low, the program then calculates the chi values for the non-Friedel pair symmetry equivalents for that reflection.

Chemical structure plug-in that allows to include dynamic chemical structures in your Web pages. Requires ISIS/Draw

To calculate anomalous scattering factors from X-ray fluorescence data measured from protein samples. Calculates the f'' and f' contributions to anomalous scattering and determines X-ray energies where f'' is maximum and f' is minimum, i.e. energies appropriate for collection of multiple wavelength diffraction (MAD) data.

The International Union of Crystallography is the sponsor of the Crystallographic Information Framework (CIF), a standard for information interchange in crystallography. The acronym CIF is used both for the Crystallographic Information File, the data exchange standard file format of Hall, Allen & Brown (1991) and for the Crystallographic Information Framework, a broader system of exchange protocols based on data dictionaries and relational rules expressible in different machine-readable manifestations, including, but not restricted to, Crystallographic Information File and XML.

(obsolete), CIFDOM and Jumbo components of CML (Chemical Markup Language) software

CIF2Cell generates the geometrical setup of a crystallographic cell for a number of electronic structure programs from data contained in a CIF file. Generates input for the codes ABINIT, CASTEP, CPMD, Crystal09, Elk, EMTO, Exciting, Fleur, RSPt, Siesta and VASP.

CIF manipulation program for copying CIFs, checking data names against dictionaries, reformatting numbers to preserve standard uncertainties, and extracting requested data subsets.

program for converting structural data and reflection data contained in a CIF into instructions to be read by the CRYSTALS program

Program for converting an mmCIF data set to a partial pseudo-PDB entry, including coordinate, metadata and record sections sufficient to drive RasMol.

Stand-alone program that converts a legal CIF into a legal SHELXL instruction file, with preferred distribution integrated into the WinGX system.

Program that copies a CIF from standard input to an equivalent XML representation while checking data names against dictionaries and reformatting numbers with standard uncertainties.

Comprehensive C library for reading and writing CIF, supports both 1.1 and 2.0 formats