CrystalCMP 1.0 Rev.45

An application designed to compute crystal and molecule similarities, offering a wide array of options and the capability to render graphics based on the results
CrystalCMP is an algorithm that compares crystal and molecule structures. It is using two approaches for this purpose - the fingerprint and the RMSD approach.

Result of the comparison is a similarity matrix and/or dendogram. For crystal similarities, you can compute using PDF, TDF, c-RMSD or Fragment f-RMSD.

last updated on:
April 21st, 2014, 2:02 GMT
file size:
1.9 MB
price:
FREE!
developed by:
Jan Rohlicek
license type:
GPL 
operating system(s):
Windows All
category:
C: \ Science / CAD

FREE!

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6 Screenshots
CrystalCMP - The main window displays a list of the opened files and a similarity table where you can enable or disable options.CrystalCMP - The Crystal Similarity menu offers you the possibility to compute PDF, mPDF or t-RMSD similarities.CrystalCMP - In the Molecule Similarity menu you can calculate ANGLE and PDF-modified similarities.CrystalCMP - You can move or invert asymmetric parts with the use of the options from the Moving menu.CrystalCMP - The Settings window for every type of computation allows you to change the values of resolution and peak width fields.CrystalCMP - The GL Window can render the computer results and display them in different colors.

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