package allowing the following:
* User-specific atom definitions and polymer chemistry definitions;
* Powerful sequence editing with user-defined glyphs for each monomer
and monomer chemical modification. Multi-region selections;
* Polymer sequence chemical/enzymatic cleavage;
* Intramolecular cross-linking, like disulfide bonds with total resolution
of the peptides generated upon enzymatic cleavage;
* Gas-phase fragmentation of oligomers;
* Mass-to-charge ratio calculations with inline change of ionization agent;
* Calculation of net electrical charge and of isoelectric point (even by
taking into account monomer modifications if polymer is a protein);
* Simulation of isotopic patterns for any chemical formula and z charge;
* A number of plugins allow 1) translation of the sequence from one format
to another (using a dictionary, like between the 1-letter code and the 3-letter
code of proteins) 2) conversion of number format according to any localized
number format 3) sort mass lists.
PR: ports/146564
Submitted by: Gvozdikov Veniamin <g.veniamin@googlemail.com>
string, generating a Chemistry::Pattern object. It is a file I/O driver for
the PerlMol toolkit.
WWW: http://search.cpan.org/dist/Chemistry-File-SMARTS/
PR: ports/145143
Submitted by: Steve Wills <steve at mouf.net>
connection table, such as that obtained by a 2D representation of the
molecule or from a SMILES string.
WWW: http://search.cpan.org/dist/Chemistry-3DBuilder/
PR: ports/145143
Submitted by: Steve Wills <steve at mouf.net
string, generating a Chemistry::Pattern object. It is a file I/O driver for
the PerlMol toolkit.
WWW: http://search.cpan.org/dist/Chemistry-File-SMARTS/
PR: ports/145143
Submitted by: Steve Wills <steve at mouf.net>
structure; that is, to number the atoms in a unique way regardless of the
input order.
WWW: http://search.cpan.org/dist/Chemistry-Canonicalize/
PR: ports/145143
Submitted by: Steve Wills <steve at mouf.net>
its 3D coordinates by using simple cutoffs, and for guessing the formal bond
orders.
WWW: http://search.cpan.org/dist/Chemistry-Bond-Find/
PR: ports/145143
Submitted by: Steve Wills <steve at mouf.net>
files, a Java package providing an object-oriented interface to HDF data
objects, and Java Native Interfaces to the standard HDF libraries.
WWW: http://www.hdfgroup.org/hdf-java-html/index.html
PR: ports/143859
Submitted by: rfarmer at predatorlabs.net
software package developed at MIT to model electromagnetic systems,
along with our MPB eigenmode package.
WWW: http://ab-initio.mit.edu/wiki/index.php/Meep
PR: ports/142158
Submitted by: Stas Timokhin <devel@stasyan.com>
Approved by: portmgr (miwi)
audio/ccaudio||2010-01-18|Has expired: has been broken for 4 months
audio/py-libmpdclient||2010-01-18|Has expired: has been broken for 3 months
chinese/gbk2uni||2010-01-18|Has expired: has been broken for 6 months
chinese/iiimf-le-xcin||2010-01-18|Has expired: has been broken for 3 months
devel/adabindx||2010-01-18|Has expired: has been broken for 3 months
devel/agide||2010-01-18|Has expired: has been broken for 6 months
devel/asis||2010-01-18|Has expired: has been broken for 3 months
devel/callgrind||2010-01-18|Has expired: Included in devel/valgrind
devel/florist||2010-01-18|Has expired: has been broken for 3 months
editors/xml2rfc-xxe||2010-01-18|Has expired: has been broken for 4 months
graphics/gephex||2010-01-18|Has expired: has been broken for 3 months
graphics/irit||2010-01-18|Has expired: has been broken for 3 months
graphics/pixieplus||2010-01-18|Has expired: has been broken for 6 months
japanese/expect||2010-01-18|Has expired: has been broken for 3 months
lang/pnetc||2010-01-18|Has expired: has been broken for 5 months
mail/libnewmail||2010-01-18|Has expired: has been broken for 3 months
net-mgmt/flowscan||2010-01-18|Has expired: has been broken for 5 months
net/astmanproxy||2010-01-18|Has expired: has been broken for 3 months
palm/prc-tools||2010-01-18|Has expired: has been broken for 4 months
print/latex-msc||2010-01-18|Has expired: has been broken for 3 months
science/xloops-ginac||2010-01-18|Has expired: has been broken for 3 months
shells/bush||2010-01-18|Has expired: has been broken for 3 months
textproc/iiimf-gnome-im-switcher||2010-01-18|Has expired: has been broken for 4 months
textproc/iiimf-gtk||2010-01-18|Has expired: has been broken for 3 months
x11-toolkits/gtkada-devel||2010-01-18|Has expired: has been broken for 3 months
x11-toolkits/gtkada||2010-01-18|Has expired: has been broken for 3 months
x11-wm/ion-2||2010-01-18|Has expired: has been broken for 4 months
United States Geological Survey's web server. You provide the latitude
and longitude in degrees, with south latitude and west longitude being
negative. The return is typically a hash containing the data you want.
Query errors are exceptions by default, though the object can be configured
to signal an error by an undef response, with the error retrievable from
the 'error' attribute.
WWW: http://search.cpan.org/dist/Geo-WebService-Elevation-USGS/
building bioinformatics-related tools and utilities.
Current list of features includes: a Sequence data type supporting
protein and nucleotide sequences and conversion between them.
WWW: http://blog.malde.org/index.php/the-haskell-bioinformatics-library/
PR: ports/142187
Submitted by: Jacula Modyun <jacula(at)gmail.com>
of harmonic inversion - given a discrete-time, finite-length signal
that consists of a sum of finitely-many sinusoids (possibly exponentially
decaying) in a given bandwidth, it determines the frequencies, decay
constants, amplitudes, and phases of those sinusoids.
WWW: http://ab-initio.mit.edu/wiki/index.php/Harminv
PR: ports/142154
Submitted by: Stas Timokhin <devel@stasyan.com>
It's goal is to offer flexible, easy-to-use yet still powerful
algorithms for Machine Learning Tasks and a variety of
predefined environments to test and compare your algorithms.
PyBrain is short for Python-Based Reinforcement Learning,
Artificial Intelligence and Neural Network Library. In fact,
we came up with the name first and later reverse-engineerer
this quite descriptive "Backronym".
WWW: http://pybrain.org/
parse, generate and operate on KML. It is an implementation
of the OGC KML 2.2 standard.
WWW: http://code.google.com/p/libkml/
Approved by: miwi(mentor)
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>
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>
researchers and developers, written in C++.
Its purpose is to simplify the visualization needs faced by a roboticist
daily - using visualization as a debugging aid or making fancy slides for
a presentation, for example.
Chris Petrik (chris@officialunix.com)
WWW: http://www.peekabot.org
PR: 135892
Submitted by: Chris Petrik <c.petrik.sosa@gmail.com>
describe macromolecules, a macromolecule is just a molecule that
consists of several "domains". For example, a protein consists
of aminoacid residues, or a nucleic acid consists of bases. Therefore
Chemistry::MacroMol is derived from Chemistry::Mol, with additional
methods to handle the domains.
WWW: http://search.cpan.org/dist/Chemistry-MacroMol/
PR: ports/134609
Submitted by: Wen Heping <wenheping at gmail.com>
is commonly used to describe proteins, particularly those stored in the
Protein Data Bank.
WWW: http://search.cpan.org/dist/Chemistry-File-PDB/
PR: ports/134612
Submitted by: Wen Heping <wenheping at gmail.com>
describe molecules. It consists of several modules: Chemistry::Mol,
Chemistry::Atom, Chemistry::Bond, and Chemistry::File.
WWW: http://search.cpan.org/dist/Chemistry-Mol/
PR: ports/134462
Submitted by: Wen Heping <wenheping at gmail.com>
predictive modeling. It makes extensive use of numpy (http://scipy.org)
to provide fast N-dimensional array manipulation and easy integration of
C code. mlpy provides high level procedures that support, with few lines
of code, the design of rich Data Analysis Protocols (DAPs) for
preprocessing, clustering, predictive classification and feature
selection. Methods are available for feature weighting and ranking, data
resampling, error evaluation and experiment landscaping.The package
includes tools to measure stability in sets of ranked feature lists.
WWW: http://mlpy.fbk.eu/
PR: ports/133932
Submitted by: Wen Heping <wenheping at gmail.com>
