checkmol - Analyze molecules for the presence of functional groups

Property Value
Distribution FreeBSD 10
Repository FreeBSD Ports Latest amd64
Package name checkmol
Package version 0.5
Package release 4
Package architecture amd64
Package type txz
Installed size 783.11 KB
Download size 195.85 KB
Official Mirror
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.
Matchmol complements the capabilities of checkmol. It compares two (or
more) molecular structures and determines whether one of them is a
substructure of the other one. This is done by a full atom-by-atom
comparison of the input structures. Thus, matchmol can be used as a
back-end program for structure/substructure search operations in
chemical databases.
The port installs both checkmol and matchmol.
Categories: science


Package Version Architecture Repository
checkmol-0.5_4.txz 0.5 i386 FreeBSD Ports Quarterly
checkmol-0.5_4.txz 0.5 amd64 FreeBSD Ports Quarterly
checkmol-0.5_4.txz 0.5 i386 FreeBSD Ports Latest
checkmol - - -


Type URL
Binary Package checkmol-0.5_4.txz
Source Package science/checkmol

Install Howto

Install checkmol txz package:

# pkg install checkmol

See Also

Package Description
checkpassword-0.90.txz Simple password-checking interface
checkpassword-pam-0.99_1.txz Implementation of checkpassword authentication program
cheese-3.28.0.txz Photobooth-inspired app for taking pictures and videos from webcam
chef-19930426.txz Feelter thet cunferts Ingleesh text tu Muck Cheenese-a
chemeq-1.50_2.txz Outputs LaTeX code for chemical reaction
chemical-mime-data-0.1.94_7.txz Collection of chemical MIME types for UNIX desktops
chems-0.x04_1.txz The geekest content helper management system
chemtool-1.6.14.txz Draw organic molecules easily and store them
chemtool-devel-1.7.20050716_8.txz Drawing organic molecules easily and store them (developer version)
cherokee-1.2.104_6.txz Fast and flexible web server
chessx-1.4.6.txz Qt 5 chess database application
chexedit-0.9.7_2.txz Full screen text mode Hex editor using the [n]curses library
chez-scheme-9.5.txz Chez Scheme system
chgrep-1.2.4.txz Fast string substitution across multiple files
chibi-scheme-0.8.txz Minimal Scheme implementation for use as a C extension language