Chemcraft Gallery - tools for non-quantum chemists

1. The latest version of Chemcraft can perform some simple quantum chemistry computations, and we think it can be a useful tool for teaching the computational chemistry for students. You can find more information about that at this webpage.

2. Chemcraft can draw 3-dimensional pictures which look like 2d pictures created in ChemDraw. In some cases, building these 2d pictures in Chemcraft can be maybe even easier than in ChemDraw. Here is an example of quick obtaining of such a picture:

Video:

https://youtu.be/vKcfnQUUbWs

In this video there are also some examples of modifying geometrical parameters. For "fully" 2d pictures the "View/Isometry" menu item should be used. Other tools for building 3d molecular structures described in the main Gallery can be useful for such tasks too.

3. Here is one more example of such "quasy-2d" picture drawn by Chemcraft:

4. Chemcraft can be used by crystallographers for visualizing .cif files and building slabs (Miller indices):

5. Crystallographers can also find the Fragments Extractor useful:

6. When .cif files are visualized, the distance cutoff can be increased, so there will be no overlapping atoms (with distance less than e.g. 0.5 A). Use the "Crystallography tools/Increase the distance cutoff..." menu item at left-bottom:

7. A new powerful tool in Chemcraft is the utility for analyzing the mass spectra: you can specify the positions of the peaks in your mass spectrum, the supposed molecular structure of the compound studied, and the program will check whether this molecule could produce the fragment ions with the positions you have specified:

You can find more information about this tool at this webpage.

8. Chemcraft can extract (digitize) data from pictures of spectrums and graphs taken from old papers. This utility can be useful, if some important data in a publication (e.g. peak intensities) is not provided in text format, but it can be restored from a graph in this paper:

You can read more information about this utility at this webpage.

9. Chemcraft allows the user to add custom vectors, planes to the image (with custom XYZ coordinates specified in text format), see example:

11. Chemcraft can save images of molecules in format of .stl files, for printing these molecules with 3d printers:

10. Some other tools not related to chemistry are available:

 - Chemcraft can quickly generate animated gif files from an arbitrary set of bmp or jpg files, so you can use Chemcraft to obtain any animations (not necessarily related to chemistry);

- Chemcraft can do a linear fit for a set of points, and calculate the mean average error of the linear fit (mean distance from points to the values predicted by the linear correlation build by all points);

 - Maybe some researchers can find useful our tools for formatting a table with values, or exchanging its rows and columns;

 - The program can build a 3d graph by values provided by the user.

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