checkmol 0.4a_3 science =0

Analyze molecules for the presence of functional groups
Maintained by: fernan@iib.unsam.edu.ar
Port Added: 19 Sep 2009 09:54:11
License: not specified in port

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.

WWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html

CVSWeb : Sources : Main Web Site : Distfiles Availability : PortsMon

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NOTE: FreshPorts displays only required dependencies information. Optional dependencies are not covered.
Required To Build: lang/fpc
There are no ports dependent upon this port

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To install the port: cd /usr/ports/science/checkmol/ && make install clean
To add the package: pkg_add -r checkmol

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Configuration Options

     No options to configure

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Master Sites:

http://merian.pch.univie.ac.at/pch/download/chemistry/checkmol/

ftp://ftp.FreeBSD.org/pub/FreeBSD/ports/distfiles/

 - remove MD5

- Bump PORTREVISION. lang/fpc has been updated to 2.4.4

- Welcome to fpc 2.4.2
- Bump PORTREVISIOON

- Bump PORTREVISION. lang/fpc was updated and now it supports amd64

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>

15 vulnerabilities affecting 34 ports have been reported in the past 14 days

^* - modified, not new

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