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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
accessibility
arabic
archivers - Pass maintainership to submitter 2009-09-19 00:02:18 +00:00
astro - Fix: app_info.xml need to be installed regardless of X11 option 2009-09-18 14:34:21 +00:00
audio - Pass maintainership to sybmitter 2009-09-18 23:20:46 +00:00
benchmarks
biology UNBREAK: Probably was a temporary failure, checksums are ok now. 2009-09-16 15:57:18 +00:00
cad - Fix compile problem with over optimization caused by -O2 flag for gcc in base 2009-09-15 13:16:14 +00:00
chinese
comms Over to new volunteer. 2009-09-17 21:31:48 +00:00
converters Update to 0.38. 2009-09-18 18:57:33 +00:00
databases Pure perl bindings for http://code.google.com/p/redis/ 2009-09-18 23:35:34 +00:00
deskutils - Fix dependency 2009-09-14 07:53:01 +00:00
devel - Fix build 2009-09-19 00:21:49 +00:00
dns Reset maintainer at his request. 2009-09-17 21:27:34 +00:00
editors - Fix dependency 2009-09-16 14:27:07 +00:00
emulators - Pass maintainership to submitter 2009-09-19 03:18:13 +00:00
finance
french
ftp - Pass maintainer to submitter. 2009-09-19 04:19:56 +00:00
games - Pass maintainer to submitter. 2009-09-19 04:19:56 +00:00
german
graphics Reset maintainership 2009-09-19 09:51:48 +00:00
hebrew
hungarian
irc - Pass maintainer to submitter. 2009-09-19 04:19:56 +00:00
japanese - Upgrade to 0.11.5.ja1. 2009-09-16 06:23:56 +00:00
java Over to new volunteer. 2009-09-17 21:31:48 +00:00
korean
lang - Update to 20090718 2009-09-18 23:36:15 +00:00
mail - Update to 0.37 2009-09-18 22:41:46 +00:00
math Update to 0.24 2009-09-18 09:44:36 +00:00
mbone
misc Update to libpri 1.4.3 + bristuff-0.4.0-RC3g 2009-09-16 19:31:06 +00:00
Mk - Introduce new GNU_CONFIGURE_PREFIX to override default --prefix value 2009-09-17 12:24:09 +00:00
multimedia - Update to 1.2.1 2009-09-18 22:41:36 +00:00
net convert to USERS/GROUPS 2009-09-18 15:24:01 +00:00
net-im - Fix dependendy 2009-09-17 11:54:08 +00:00
net-mgmt - Update to 1.0 2009-09-18 23:37:17 +00:00
net-p2p Update to 1.75. 2009-09-19 01:35:46 +00:00
news
palm
polish
ports-mgmt - Add .bak to the list of files to be deleted in post-patch (the CHECK_FOR_ROOT 2009-09-18 16:01:00 +00:00
portuguese
print - Update to 20090914 2009-09-17 10:00:04 +00:00
russian - Update to 0.2.2 2009-09-17 22:34:07 +00:00
science Checkmol is a command-line utility program which reads molecular 2009-09-19 09:53:55 +00:00
security Reset maintainership 2009-09-19 09:51:48 +00:00
shells
sysutils - Chase textproc/wv shlib bump 2009-09-19 00:26:25 +00:00
Templates
textproc - Update to 1.2.6 2009-09-19 00:24:58 +00:00
Tools Correctly bump PORTREVISION?= instead of always resetting to 1 in this case. 2009-09-15 09:34:08 +00:00
ukrainian
vietnamese
www Reset maintainership 2009-09-19 09:51:48 +00:00
x11 - fix (and sort) plist after recent x11/xscreensaver update 2009-09-17 18:50:21 +00:00
x11-clocks
x11-drivers
x11-fm - Fix bug https://bugzilla.gnome.org/show_bug.cgi?id=591206 2009-09-14 18:11:55 +00:00
x11-fonts
x11-servers
x11-themes
x11-toolkits Set the default Gecko provider to be libxul to fix the build of GNOME on 2009-09-17 16:55:45 +00:00
x11-wm Remove previous hack and offending variable definitions; this should fix 2009-09-18 19:08:34 +00:00
.cvsignore
CHANGES Remove myself as maintainer and hand over to portmgr 2009-09-15 11:03:30 +00:00
COPYRIGHT
GIDs - Add 444 for callweaver 2009-09-18 09:17:36 +00:00
KNOBS Mention NVIDIA_GL knob which is being used in increasing number of ports. 2009-09-15 13:32:58 +00:00
LEGAL Add entry for audio/linuxsampler - license prohibits commercial use. 2009-09-14 17:57:28 +00:00
Makefile
MOVED 2009-09-09 devel/p5-Algorithm-MDiff: the module was removed from CPAN 2009-09-16 12:59:02 +00:00
README
UIDs - Add 444 for callweaver 2009-09-18 09:17:36 +00:00
UPDATING Fix type in last commit. 2009-09-17 20:59:36 +00:00

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