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Chemistry

ChemToolBox
ChemToolBox, the swiss knife of the lab worker, is a freeware which contains numerous scientific data very useful in a laboratory. Thanks to its own database, ChemToolBox will easily substitute to the time-consuming use of scientific books (such as Handbooks) or online databases.
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BKChem
BKChem is a free chemical drawing program.
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ACD/ChemSketch
ACD/ChemSketch is an advanced chemical structure drawing tool.
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KnowItAll Academic Edition
It is chemical structure drawing tool developed using Bio-Radís well known Chem Window Software. The Academic Edition offers a complete range of chemistry presentation tools.
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Avogadro
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
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BK Periodic Library
Periodic Library is an interactive periodic table of the elements. But it is more than simply a computerized version of the standard periodic table. It takes full advantage of your computer's capabilities to give you an in-depth look at the elements that make up our earth, the solar system, the galaxy... well, let's just say everything.
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MOPlot
MOPlot - visualization program for fast molecular orbitals plotting from the outputs of the Gaussian 03/98/94, Molcas, Gamess/US quantum chemical calculation packages. This Molecular Orbital Plotting Program will prove to be easy-to-use and very efficient.
MOPlot can display:
- Geometries, including the Cartesian coordinate axes, atom numbers according to the geometry definition in the calculation. Molecules can be turned in all directions under mouse control, or, for more precision, using the controls in the "camera" menu. Bonds can be displayed as cylinders or as simple lines.
- Mulliken atomic charges, group charges (charges of hydrogens summed into heavy atoms), and atomic spin populations (for open shell systems), if the corresponding information is available in the output of the calculation.
- Molecular orbitals (hence the name of the program), according to the protocol defined by Haselbach and Schmelzer and described below. MO's can be from RHF; UHF alpha/beta (cf switch in the "MO" menu), or CASSCF calculations. SCF MOs are ordered by energies, CASSCF MOs or natural orbitals are ordered by occupation numbers.
- Normal vibrations, both as displacement vectors and in animated form. For complex molecules where the calculation of the displacements may become slow, a "loop" mode is available to speed up the animation.
- The gradient difference and derivative coupling vectors at conical intersections, as well as any linear combination of the orthonormalized vectors.
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Chemistry True Type Font
Chemistry specific TrueType font set contains an assortment of characters including:
- equilibrium double arrows
- orbital boxes with 0, 1 and 2 electrons
- a number of characters at 90 and 45 degree angles including: pairs of electrons, single and double bonds, dotted lines, single arrows and bond projections
- delta + and delta - (as single characters)
- triple bond (identity)
- not equal to, much greater than, etc.
- larger sized minus sign.
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SweetMollyGrace
SweetMollyGrace is a suite of freeware tools for automating work of rendering and animating molecules. Imports molecules in PDB, MOL XYZ format (Babel) Generates high quality images of molecules using raytracing tools (Povray and Raster3D). Makes 4 kinds of animation (only rotation around axes) using frames generated by Povray, Raster3D, Rasmol and Qmol. Saves animation in AVI, MPEG, GIF, MOV and FLIC. Generates and views 3D files (without texture) in the following formats: VRML (WRL) Autocad (DXF), 3DStudio (3DS) Wavefront (OBJ) Lightwave (LWO) DirectX (X) and RAW. Imports and manages POV and VRML files generated by Accelrys "ViewerLite 5.0" (not included download). Makes and views Postscript (PS) images.
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