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Description
MolShaCS is a C++ program developed to compare small molecules using shape and polarity attributes. MolShaCS uses a Gaussian description of molecular shape and a Gaussian description of charge distribution among the molecule to guide an overlay optimization and to compute similarity indexes.
Hodking-like similarity indexes are computed and written in a text file together with a log file. The outputs from a typical computation are a log file, a “dat” file with similarity indexes and (optional) a mol2 file with aligned molecules.
MolShaCS can be used through a Qt graphical user interface or through batch scripts. The details on how to use the program are given in the wiki pages.
MolShaCS does not deal with flexible molecules. All molecules are kept rigid during the overlay and molecular similarity computation. This is an important limitation of the program.
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