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Port details
checkmol Analyze molecules for the presence of functional groups
0.5_2 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port

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Port Added: 19 Sep 2009 09:54:11
License: GPLv2+
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
SVNWeb : Homepage : Distfiles Availability : PortsMon

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

PKGNAME: checkmol


NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Build dependencies:
  1. ppcx64 : lang/fpc
There are no ports dependent upon this port

Configuration Options
     No options to configure

Master Sites:
  1. http://distcache.FreeBSD.org/ports-distfiles/
  2. http://merian.pch.univie.ac.at/pch/download/chemistry/checkmol/

Number of commits found: 18

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
12 Jan 2016 16:20:32
Original commit files touched by this commit  0.5_2
Revision:405891
amdmi3 search for other commits by this committer
Convert LICENSE= "GPLxx # or later" to "GPLxx+"

Approved by:	portmgr blanket
05 Nov 2015 12:36:25
Original commit files touched by this commit  0.5_2
Revision:400848
mat search for other commits by this committer
Fix ports that confused the meaning of WRKDIR and WRKSRC.

PR:		204056
Submitted by:	mat
Reviewed by:	bapt
Sponsored by:	Absolight
Differential Revision:	https://reviews.freebsd.org/D2735
09 Aug 2015 08:06:45
Original commit files touched by this commit  0.5_2
Revision:393766
acm search for other commits by this committer
- editors/lazarus update to 1.4.2
- Add USE_FPC_RUN to bsd.fpc.mk. It add fpc units like run dependencies.
Otherwise
  fpc units only are added like build dependencies (less dependencies registered
  when they are installed with pkg).
- Remove GTK1 obsolete dependencies
- Bump all ports with dependencies of fpc-* units
- Bump all ports with dependencies of lazarus ports
- Clean up
10 Jun 2014 12:52:48
Original commit files touched by this commit  0.5_1
Revision:357307
vanilla search for other commits by this committer
Stagify.
26 Mar 2014 04:04:46
Refresh Original commit files touched by this commit
Revision:349223  Sanity Test Failure
acm search for other commits by this committer
- Bump PORTREVISION. Freepascal compiler was updated to 2.6.4
20 Sep 2013 22:48:31
Original commit files touched by this commit  0.5
Revision:327767
bapt search for other commits by this committer
Add NO_STAGE all over the place in preparation for the staging support (cat:
science)
01 Jun 2013 05:10:39
Original commit files touched by this commit  0.5
Revision:319554
jgh search for other commits by this committer
- worked with upstream to roll versioned source distfile
- no difference in previous distfile (ie. checksum)
- remove unneeded dist_subdir directive
18 May 2013 20:16:55
Original commit files touched by this commit  0.5
Revision:318449
jgh search for other commits by this committer
- update to 0.5

Submitted by:	pointhat (erwin@)
07 Apr 2013 07:11:17
Original commit files touched by this commit  0.4e
Revision:315750
jgh search for other commits by this committer
- update to 0.4e
- unbreak as distfile is unversioned
  - future mismatches should be investigated as potential software updates

Approved by:	portmgr (erwin)
30 Mar 2013 13:19:16
Original commit files touched by this commit  0.4d
Revision:315612
miwi search for other commits by this committer
- Mark BROKEN  checksum mismatch

Reported by:	pointyhat
Approved by:	portmgr
02 Mar 2013 06:30:56
Original commit files touched by this commit  0.4d
Revision:313208
miwi search for other commits by this committer
- Update to 0.4d

PR:		176547
Submitted by:	ports fury
01 Oct 2012 14:45:17
Original commit files touched by this commit  0.4a_4
Revision:305130
tabthorpe search for other commits by this committer
- Reassign to the heap at maintainer's request
19 Apr 2012 06:51:44
Original commit files touched by this commit  0.4a_4
acm search for other commits by this committer
- Bump PORTREVISION (freepascal ports were updated)
03 Jul 2011 13:22:25
Original commit files touched by this commit  0.4a_3
ohauer search for other commits by this committer
 - remove MD5
23 Jun 2011 05:39:27
Original commit files touched by this commit  0.4a_3
acm search for other commits by this committer
- Bump PORTREVISION. lang/fpc has been updated to 2.4.4
15 Nov 2010 22:50:44
Original commit files touched by this commit  0.4a_2
acm search for other commits by this committer
- Welcome to fpc 2.4.2
- Bump PORTREVISIOON
16 Aug 2010 18:46:23
Original commit files touched by this commit  0.4a_1
acm search for other commits by this committer
- Bump PORTREVISION. lang/fpc was updated and now it supports amd64
19 Sep 2009 09:53:55
Original commit files touched by this commit  0.4a
miwi search for other commits by this committer
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>

Number of commits found: 18

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