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9d19a6b116
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> |
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accessibility | ||
arabic | ||
archivers | ||
astro | ||
audio | ||
benchmarks | ||
biology | ||
cad | ||
chinese | ||
comms | ||
converters | ||
databases | ||
deskutils | ||
devel | ||
dns | ||
editors | ||
emulators | ||
finance | ||
french | ||
ftp | ||
games | ||
german | ||
graphics | ||
hebrew | ||
hungarian | ||
irc | ||
japanese | ||
java | ||
korean | ||
lang | ||
math | ||
mbone | ||
misc | ||
Mk | ||
multimedia | ||
net | ||
net-im | ||
net-mgmt | ||
net-p2p | ||
news | ||
palm | ||
polish | ||
ports-mgmt | ||
portuguese | ||
russian | ||
science | ||
security | ||
shells | ||
sysutils | ||
Templates | ||
textproc | ||
Tools | ||
ukrainian | ||
vietnamese | ||
www | ||
x11 | ||
x11-clocks | ||
x11-drivers | ||
x11-fm | ||
x11-fonts | ||
x11-servers | ||
x11-themes | ||
x11-toolkits | ||
x11-wm | ||
.cvsignore | ||
CHANGES | ||
COPYRIGHT | ||
GIDs | ||
KNOBS | ||
LEGAL | ||
Makefile | ||
MOVED | ||
README | ||
UIDs | ||
UPDATING |
This is the FreeBSD Ports Collection. For an easy to use WEB-based interface to it, please see: http://www.FreeBSD.org/ports For general information on the Ports Collection, please see the FreeBSD Handbook ports section which is available from: http://www.FreeBSD.org/doc/en_US.ISO8859-1/books/handbook/ports.html for the latest official version or: The ports(7) manual page (man ports). These will explain how to use ports and packages. If you would like to search for a port, you can do so easily by saying (in /usr/ports): make search name="<name>" or: make search key="<keyword>" which will generate a list of all ports matching <name> or <keyword>. make search also supports wildcards, such as: make search name="gtk*" For information about contributing to FreeBSD ports, please see the Porter's Handbook, available at: http://www.FreeBSD.org/doc/en_US.ISO8859-1/books/porters-handbook/ NOTE: This tree will GROW significantly in size during normal usage! The distribution tar files can and do accumulate in /usr/ports/distfiles, and the individual ports will also use up lots of space in their work subdirectories unless you remember to "make clean" after you're done building a given port. /usr/ports/distfiles can also be periodically cleaned without ill-effect.