28 lines
1.5 KiB
Text
28 lines
1.5 KiB
Text
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Checkmol is a command-line utility program which reads molecular
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structure files in different formats and analyzes the input
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molecule for the presence of various functional groups and structural
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elements. At present, approx. 200 different functional groups are
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recognized. This output can be easily placed into a database table,
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permitting the creation of chemical databases with a functional group
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search option. Checkmol also outputs a set of statistical values derived
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from a given molecule, which can also be used for quick retrieval from a
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database. These values include: the number of atoms, bonds, and rings,
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the number of differently hybridized carbon, oxgen, and nitrogen atoms,
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the number of C=O double bonds, the number of rings of different sizes,
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the number of rings containing nitrogen, oxygen, sulfur, the number of
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aromatic rings, the number of heterocyclic rings, etc. The combination
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of all of these values for a given molecule represents some kind of
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"fingerprint" which is useful for rapid pre-selection in a database
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structure/substructure search prior to a full atom-by-atom match.
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Matchmol complements the capabilities of checkmol. It compares two (or
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more) molecular structures and determines whether one of them is a
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substructure of the other one. This is done by a full atom-by-atom
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comparison of the input structures. Thus, matchmol can be used as a
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back-end program for structure/substructure search operations in
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chemical databases.
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The port installs both checkmol and matchmol.
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WWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html
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