cvs commit: ports/science Makefile ports/science/checkmol Makefile distinfo pkg-descr

[Martin Wilke]

miwi        2009-09-19 09:53:55 UTC

  FreeBSD ports repository

  Modified files:
    science              Makefile 
  Added files:
    science/checkmol     Makefile distinfo pkg-descr 
  Log:
  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>
  
  Revision  Changes    Path
  1.154     +1 -0      ports/science/Makefile
  1.1       +31 -0     ports/science/checkmol/Makefile (new)
  1.1       +3 -0      ports/science/checkmol/distinfo (new)
  1.1       +27 -0     ports/science/checkmol/pkg-descr (new)