Martin Wilke 9d19a6b116 Checkmol is a command-line utility program which reads molecular ... structure files in different formats and analyzes the input molecule for the presence of various functional groups and structural elements. At present, approx. 200 different functional groups are recognized. This output can be easily placed into a database table, permitting the creation of chemical databases with a functional group search option. Checkmol also outputs a set of statistical values derived from a given molecule, which can also be used for quick retrieval from a database. These values include: the number of atoms, bonds, and rings, the number of differently hybridized carbon, oxgen, and nitrogen atoms, the number of C=O double bonds, the number of rings of different sizes, the number of rings containing nitrogen, oxygen, sulfur, the number of aromatic rings, the number of heterocyclic rings, etc. The combination of all of these values for a given molecule represents some kind of "fingerprint" which is useful for rapid pre-selection in a database structure/substructure search prior to a full atom-by-atom match. WWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html PR: ports/138670 Feature safe:yes Submitted by: Fernan Aguero <fernan at iib.unsam.edu.ar>		2009-09-19 09:53:55 +00:00
..
distinfo
Makefile
pkg-descr