molecular structure files in different formats and generates
Postscript output for 2D display. The Postscript file can then be used
e.g. for creating a bitmap file, using a Postscript interpreter like
Ghostscript.
WWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/mol2ps.html
PR: ports/138673
Feature safe: yes
Submitted by: Fernan Aguero <fernan at iib.unsam.edu.ar>
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>
- Merge all SF mirrors to MASTER_SITE_SOURCEFORGE, resort according to quick download speed survey
- Fix MASTER_SITES for all port that have used SOURCEFORGE_EXTENTED
Approved by: portmgr (pav)
mechanics, with a special focus laid to quantum computing.
It started as a pure quantum computer simulator, but
support for general quantum simulation has been recently
added.
WWW: http://www.libquantum.de/
PR: ports/137468
Submitted by: Wen Heping <wenheping at gmail.com>
-Update libtool and libltdl to 2.2.6a.
-Remove devel/libtool15 and devel/libltdl15.
-Fix ports build with libtool22/libltdl22.
-Bump ports that depend on libltdl22 due to shared library version change.
-Explain what to do update in the UPDATING.
It has been tested with GNOME2, XFCE4, KDE3, KDE4 and other many wm/desktop
and applications in the runtime.
With help: marcus and kwm
Pointyhat-exp: a few times by pav
Tested by: pgollucci, "Romain Tartière" <romain@blogreen.org>, and
a few MarcusCom CVS users. Also, I might have missed a few.
Repocopy by: marcus
Approved by: portmgr
- Split boost port to separate components, with boost-all metaport
PR: ports/137054
Submitted by: Alexander Churanov <churanov.port.maintainer@gmail.com> (maintainer)
correctly detect and depend on it in math/py-numpy
* Replace the old numpy documentation with the new numpy book
* Explicitly tell the distutil to use gnu95 fortran compiler
* Use ${PYTHONPREFIX_SITELIBDIR} rather than ${PYTHON_SITELIBDIR} when
generating the packing list for science/py-scipy
* Bump PORTREVISIONs, for packing lists are changed
PR: ports/136058
Submitted by: Li-Lun Wang (Leland Wang) <llwang AT infor.org> (maintainer)
