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Chemtool 1.6.10

Chemtool 1.6.10


Chemtool is a X11/GTK-based chemical formula drawing program. more>>
Chemtool project is a small program for drawing chemical structures on Linux and Unix systems using the GTK toolkit under X11.
Chemtool relies on transfig by Brian Smith for postscript printing and exporting files in PicTeX and EPS formats. Its companion program, XFig, is recommended for enhancing the output of chemtool, and for creation of 2D diagrams and schematics in general.
Both are included with most distributions of Linux, and are available through a number of websites including www.xfig.org. If you want to import chemtool drawings into word processing programs other than LaTeX, you will probably want to add a preview bitmap to them, as neither StarOffice/OpenOffice nor that software from Redmond seem to be able to display postscript inserts on screen without them.
For this purpose, using either ps2epsi, which comes with ghostscript, or epstool, a part of gsview is recommended. Since chemtool-1.6, this option is supported directly (through the equivalent function offered by recent versions of transfig).
Chemtool was originally written by Thomas Volk, then a student of chemistry and biology at the university of Ulm, Germany. His version, which was described in an article in the german periodical LinuxMagazin, was using plain X11.
The bond types available in chemtool are:
- a single bond
- a double bond (with one line shorter than the other)
- a double bond (having the shorter line on the opposite side)
- a centered double bond
- a triple bond (with the flanking lines shorter than the center)
- a wedge-shaped bond
- a dashed wedge-shaped bond
- a wavy line
- a dashed wide line
- a half arrow
- an arrow
- a wide bond
- a circle
- a dotted line
- a single bond that cuts out a segment from any bond it crosses
- a triple bond (with equal line lengths)
- a quadruple bond
Enhancements:
- PNG export, kprinter support, and a few new template structures were added.
- Screen rendering of complex labels was improved.
- Several problems with text input in UTF8-enabled locales were fixed.
- Arrowhead size in EPS output and the appearance of arrowheads, superscripts, and national characters in SVG output were fixed.
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Added: 2007-04-24 License: GPL (GNU General Public License) Price:
914 downloads
StrBio 1.0

StrBio 1.0


StrBio is a set of Java classes useful for development of software for computational structural biology research. more>>
StrBio is a set of Java classes and libraries useful for development of software for computational structural biology research.

They are licenced under the LGPL.

he strbio.org classes are the basis for several published research projects, including the Pred2ary secondary structure prediction program and the ASTRAL database of protein domain sequences.

The most interesting structural biology applications included are:

Pred2ary protein secondary structure prediction
JThread protein fold prediction
ConvertProtein for interconversion of protein file formats (FASTA, PDB, MSF, ALN, CASP, DSSP, HSSP, YAPF)
Filters to exchange data with commonly used molecular biology applications (e.g., BLAST, MinArea, MODELLER)
MakeRAF tool to create the Rapid Access Format sequence maps for the ASTRAL database.

Other more general-purpose functionality that is included:

Neural network library, including Scaled Conjugate Gradient or Steepest Descent optimization
Hooke and Jeeves derivative-free global optimization algorithm
Misc mathematical objects and algorithms (vectors, matrices, etc)
Efficient string formatting using Printf-based syntax (printf, atoi, atof, etc.)
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Added: 2005-11-14 License: LGPL (GNU Lesser General Public License) Price:
1440 downloads
Vigyaan 1.0

Vigyaan 1.0


Vigyaan is a Linux live CD for computational biology and chemistry. more>>
Vigyaan is an electronic workbench for bioinformatics, computational biology and computational chemistry.
It has been designed to meet the needs of both beginners and experts. VigyaanCD is a live Linux CD containing all the required software to boot the computer with ready to use modeling software. VigyaanCD v0.1 is based on KNOPPIX v3.3.
At present the following ready to use software comes on VigyaanCD: Artemis, Bioperl, BLAST (NCBI-tools), ClustalX, Cn3D, EMBOSS tools, Garlic, GROMACS, Ghemical, GNU R, Gnuplot, GIMP, ImageMagick, Jmol, MPQC, NJPlot, Open Babel, Octave, PSI3, PyMOL, Rasmol, Raster3D, SMILE, TINKER, XDrawChem, Xmgr and Xfig. GNU C/C++/Fortran compilers and additional Linux tools (such as ps2pdf) are also available.
VigyaanCD also provides tools required to compile and install other applications (from source). Therefore, making testing of Linux applications possible on computers with other OS.
Enhancements:
- This release is based on KNOPPIX 3.7.
- Most software packages have been updated and new applications added.
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Added: 2005-09-07 License: Freely Distributable Price:
1509 downloads
Bioperl 1.5.2

Bioperl 1.5.2


Bioperl is a Perl extensions for bioinformatics. more>>
Bioperl project is a collection of perl modules that facilitate the development of perl scripts for bioinformatics applications. As such, it does not include ready to use programs in the sense that many commercial packages and free web-based interfaces do (e.g. Entrez, SRS).
On the other hand, bioperl does provide reusable perl modules that facilitate writing perl scripts for sequence manipulation, accessing of databases using a range of data formats and execution and parsing of the results of various molecular biology programs including Blast, clustalw, TCoffee, genscan, ESTscan and HMMER. Consequently, bioperl enables developing scripts that can analyze large quantities of sequence data in ways that are typically difficult or impossible with web based systems.
In order to take advantage of bioperl, the user needs a basic understanding of the perl programming language including an understanding of how to use perl references, modules, objects and methods. If these concepts are unfamiliar the user is referred to any of the various introductory or intermediate books on perl.
Weve liked S. Holzmers Perl Core Language, Coriolis Technology Press, for example. This tutorial is not intended to teach the fundamentals of perl to those with little or no experience in the perl language. On the other hand, advanced knowledge of perl - such as how to write a object-oriented perl module - is not required for successfully using bioperl.
Bioperl is open source software that is still under active development. The advantages of open source software are well known. They include the ability to freely examine and modify source code and exemption from software licensing fees.
However, since open source software is typically developed by a large number of volunteer programmers, the resulting code is often not as clearly organized and its user interface not as standardized as in a mature commercial product.
In addition, in any project under active development, documentation may not keep up with the development of new features. Consequently the learning curve for actively developed, open source source software is sometimes steep.
Enhancements:
- Many bugfixes and enhancements were made, including support for parsing the latest NCBI BLAST text format changes, PAML 3.15 support, a Taxonomy (Bio::Species) overhaul, a Bio::Map overhaul, a Bio::SearchIO speedup, the introduction of a Build.PL installation system, and fixes for some memory leaks in Bio::Tree.
- This version requires Perl 5.6.1 or later.
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Added: 2006-12-07 License: Artistic License Price:
622 downloads
Geneious 3.0.6

Geneious 3.0.6


Geneious greatly speeds up and simplifies research in molecular biology and biochemistry. more>>
Geneious project is a unique, easy to use software system that greatly speeds up and simplifies research in molecular biology and biochemistry.
Currently the great majority of researchers time is taken up with comparatively repetitive drudgery: sifting through publicly available sequence and publication databases, downloading gene sequences and then massaging the data through a series of file formats and difficult-to-use specialist programs.
This whole process is usually repeated numerous times during a research project as requirements change or new data comes to hand.
As a result, after publication researchers find their work out-dates rapidly as new data become available.
Geneious has been developed with a view to changing all that by making data management, organization and filtering easy, rapid and automatic.
Main features:
- A local database to store sequences and publications
- Storage of abstracts and bibliographic information
- Direct links to Google scholar
- Storage of sequence data
- User-defined notes
- Rapid sequence similarity searching within your local database
- Direct access to NCBI, EBI databases
- A unique ability to refine and filter information on the fly as it downloads
- Ability to automate searches so that the data relevant to your research is constantly kept up-to-date
- A graphical viewer of sequence annotations such as genes, motifs and primer positions
- A multiple alignment viewer
- Very simple user-friendly interface
- Easy and fast to download, at no cost
Enhancements:
- Support for multiple concurrent licenses was streamlined.
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Added: 2007-07-18 License: Free for non-commercial use Price:
850 downloads
LON-CAPA 2.4.2 / 2.4.99.0

LON-CAPA 2.4.2 / 2.4.99.0


LON-CAPA is an Open Source Freeware Distributed Learning Content Management and Assessment System. more>>
LON-CAPA is an Open Source Freeware Distributed Learning Content Management and Assessment System.
LON-CAPA is a full-featured, web-based course management system similar to commercial systems, see edutools.info for comparisons.
Main features:
- Content sharing and content reusability, including
- Network of shared resources from 27 participating institutions
- Shared repository of 61,000 resources including assessment questions and multimedia content
- Easy semester transition
- A large set of resources in physics/astronomy, chemistry, biology, mathematics/statistics, and geology
- Ability to add new resources to the existing content pool
- Creation and grading of randomized homework, quizzes or exams, including the ability to
- create sophisticated question types such as: click-on image, random label, random plot, or formula response
- reduce blind copying of answers by giving a different version of the problems to each student
- print randomized bubblesheet exams and quizzes
- configure the reporting of grades and feedback with a wide variety of options
- contextualize threaded homework discussions
- A development group based that sustains a twice-yearly LON-CAPA release cycle to insure rapid incorporation of instructor-requested enhancements.
- An open-source freeware system
Whats New in 2.4.2 Stable Release:
- This release correctly installs the jsMath fonts, which are used for TeX rendering.
- Symbolic math input now gets correctly compared to the instructor-prepared sample answer.
- Several issues regarding the printing, rendering, and grading of ".page" content assemblies were resolved.
- Teaching Assistants can now grade assignments that have an encrypted URL.
- The character "@" is now allowed in usernames.
- The German localization file was updated.
- Installation on CentOS and Scientific Linux is now possible.
Whats New in 2.4.99.0 Development Release:
- This release candidate supports personal response system ("clicker") registration and uploading of associated session data.
- It also offers new search functionality for users in and outside of classes, as well as optional coupling to institutional directories. User menu buttons can be switched off.
- Dynamics graphing in homework problems now supports linear/log, log/linear, and log/log plots.
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Added: 2007-08-09 License: GPL (GNU General Public License) Price:
811 downloads
ToBiX 1.0

ToBiX 1.0


ToBiX is a LINUX distribution based on Morphix. more>>
ToBiX is a Morphix-based Linux live CD containing a range of specialist applications for bioinformatics. With this distrubution you just boot from the CD and you have a fully functional LINUX OS distribution with open source applications.
Besides using some RAM, ToBiX doesnt touch the host computer and is ideal for presentations, workshops or other learning or scientific activity on bioinformatics and computational biology.
ToBiX comprises some of the most useful and powerful bioinformatics tools such as:
- Blast 2.0 - Basic Local Alignment Search Tool for rapid searching of nucleotide and protein databases;
- Copasi - software application for simulation and analysis of biochemical networks;
- mpiBLAST - MPI based parallel implementation of NCBI BLAST;
- SimWiz - collection of Java tools for visualization of data resulting from different kinds of biochemical simulation processes;
- Cellware - tool to model whole cell biochemical reactions;
- Gromacs - molecular dynamics simulation package;
- SBML-Editor - tool for the quick creation and edition of SBML files;
- Stocks 2 - software for simulation of biochemical processes using Maximal Time Step Method
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Added: 2006-04-18 License: GPL (GNU General Public License) Price:
1286 downloads
BALL 1.1.1

BALL 1.1.1


The Biochemical ALgorithms Library (BALL) is a framework for rapid application development. more>>
BALL is Rapid Software Prototyping can significantly reduce development times in the field of Computational Molecular Biology and Molecular Modeling. BALL (Biochemical Algorithms Library) is an application framework in C++ that has been specifically designed for this purpose.
BALL has been carefully designed to be robust, easy to use, and open to extensions. Especially its extensibility which results from an object-oriented and generic programming approach distinguishes it from other software packages.
BALL is well suited to serve as a public repository for reliable data structures and algorithms. Based on BALL we have developed a stand-alone tool for molecular visualization, BALLView . BALLView makes the broad functionality available through an integrated user-friendly GUI.
BALL is distributed under the Lesser GNU Public License (LGPL), parts of it are under the GNU Public License (GPL).
Enhancements:
- This version finally brings full support for Python, DLLs, and nmake Makefiles under Windows.
- A large number of prominent fixes were made, especialy for g++ 4.x.
- Some new functionality was added to BALLView.
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Added: 2005-12-22 License: LGPL (GNU Lesser General Public License) Price:
793 downloads
Minnow 0.3

Minnow 0.3


Minnow is a Web-based PDF discussion engine for discussing and annotating documents in an online, multi-user environment. more>>
Minnow is a Web-based PDF discussion engine for discussing and annotating documents in an online, multi-user environment.
Minnow was developed by the Mathematical Biology group at the Northwest Fisheries Science Center in Seattle, WA with support by NOAA/NMFS.
Enhancements:
- This release includes some major updates such as full-text extraction from PDFs, edit-in-place support for editing titles and descriptions of documents after theyve been imported, a progress meter for converting large PDFs to images, and user-level access control, allowing you to specify which users can view a document.
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Added: 2006-10-05 License: GPL (GNU General Public License) Price:
1116 downloads
bioknoppix beta 0.2.1

bioknoppix beta 0.2.1


Bioknoppix is a customized distribution of Knoppix Linux Live CD. more>>
Bioknoppix is a customized distribution of Knoppix Linux Live CD. With this distrubution you just boot from the CD and you have a fully functional Linux OS distribution with open source applications targeted for the molecular biologist. Beside using some RAM, Bioknoppix doesnt touch the host computer, being ideal for demonstrations, molecular biology students, workshops, etc.

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Added: 2005-05-18 License: GPL (GNU General Public License) Price:
1626 downloads
Molecular Workbench 1.3

Molecular Workbench 1.3


Molecular Workbench project is a piece of free, open-source modeling software specifically designed for use in education. more>>
Molecular Workbench project is a piece of free, open-source modeling software specifically designed for use in education. Powered by a set of real-time molecular simulation engines that compute and visualize the motion of particles interacting through force fields, in both 2D and 3D, it provides a simulation platform for teaching and learning science.
Many abstract concepts in physics, chemistry and biology can be dynamically visualized, and virtual experiments based on molecular simulations can be designed, limited only to your imagination.
The MW software consists of:
- a set of model builders, simulators and their associated scripting environments.
- a word processor for creating hypertext.
- an authoring system for constructing your own graphical user interfaces for your own simulations.
- an embedded-assessment system that allows you to design your own questions and collects student data.
- a special browser for you to deliver and for the users to access stuff created using the above sub-systems.
- Web services for collaboration among authors, students and teachers.
All these sub-systems are seamlessly integrated behind an easy-to-use graphical user interface. The customizability of models through the authoring system allows you to design user interfaces appropriate to your audience, without having to get them involved in the complexity of the modeling engines.
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Added: 2006-02-22 License: Freeware Price:
1527 downloads
CLUTO 2.1.2a

CLUTO 2.1.2a


CLUTO is a software package for clustering low- and high-dimensional datasets. more>>
CLUTO is a software package for clustering low- and high-dimensional datasets and for analyzing the characteristics of the various clusters. The project is well-suited for clustering data sets arising in many diverse application areas including information retrieval, customer purchasing transactions, web, GIS, science, and biology.
CLUTOs distribution consists of both stand-alone programs and a library via which an application program can access directly the various clustering and analysis algorithms implemented in CLUTO.
Main features:
- Multiple classes of clustering algorithms:
partitional, agglomerative, & graph-partitioning based.
- Multiple similarity/distance functions:
Euclidean distance, cosine, correlation coefficient, extended Jaccard, user-defined.
- Numerous novel clustering criterion functions and agglomerative merging schemes.
- Traditional agglomerative merging schemes:
single-link, complete-link, UPGMA
- Extensive cluster visualization capabilities and output options:
postscript, SVG, gif, xfig, etc.
- Multiple methods for effectively summarizing the clusters:
most descriptive and discriminating dimensions, cliques, and frequent itemsets.
- Can scale to very large datasets containing hundreds of thousands of objects and tens of thousands of dimensions.
Enhancements:
- Support for Windows X86_64 was added.
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Added: 2007-01-14 License: GPL (GNU General Public License) Price:
1014 downloads
Plasmidb 0.8

Plasmidb 0.8


Plasmidb is a frontend to a simple MySQL database, which itself contains information about projects in molecular biology. more>>
Plasmidb project is a interface to a simple MySQL database, which itself contains information about projects in molecular biology.
The focus is the data pertaining to bacterial plasmids, but also the protein sequences which are being worked on for a particular project, DNA sequences of target genes.
The database is designed to be extensible, so after learning about how the interface works, a user could add data types in SQL tables and write an interface to be able to edit it easily.
Main features:
- Standard cloning or expression plasmids (e.g. their antibiotic selection markers, any RNA polymerase promoters).
- Database sequences you may be currently working on (their accession numbers, sequences, coding sequences).
- Products you may wish to express or purify from them. e.g. His-tagged protein or RNA run-off transcripts etc.
- Primers you have ordered.
- Restriction enzymes.
- DNA sequencing data.
- Protein prep yields and data about purity.
Despite this being a work-in-progress, I have found the database to be very useful.
The database contains user and session information, so only upon logging-in, can one view and edit the database information.
Enhancements:
- User interface improvements, CSS restyle and many framework improvements are included in this release.
- PDF maps can now be added easily to the list of standard plasmids.
- Many Invitrogen and Novagen plasmids are included in the standard database.
- This is the last major release before migrating to Ruby on Rails.
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Added: 2007-06-25 License: GPL (GNU General Public License) Price:
852 downloads
Biomolecule Toolkit 0.8.1

Biomolecule Toolkit 0.8.1


Biomolecule Toolkit project is an Open Source library for the structural modeling of biological macromolecules. more>>
Biomolecule Toolkit project is an Open Source library for the structural modeling of biological macromolecules. The toolkit provides a C++ interface for common tasks in computational structural biology, to facilitate the development of molecular modeling, design, and analysis tools.
Enhancements:
Documentation updates
- Addition of an extensive discussion of the leastsquares_superposition and RMSD-calculation methods, including a description of the mathematical theory behind their operation.
- Fully documented the rotation/translation methods
- Addition of a documented example program ("gyration_radius.cpp")
Bug fixes
- Fixed copy construction bug in PDBAtomDecorator that caused compilation errors in rare situations.
- Fixed a bug in PDBFileParser that caused a compilation error in the PDBSystem copy constructor.
- Fixed a const-conversion bug in GroupedElementIterator which prevented proper interoperation of const and non-const iterator types.
- Fixed a crash-producing bug in stream output for the TypeID class.
- Fixed a math error in RMSD and superposition methods that would corrupt molecule coordinates.
- Fixed a bug that caused all default-constructed PDBAtom objects to be treated as HETATMs.
Feature additions
- Added operator[] to AtomicStructure and PolymerStructure-derived classes.
- Added protected increment() and decrement() operators to TypeID class.
- PDBFileParser can now handle PDB files with ill-formed residue numbering (i.e. Files where residue numbers are repeated in successive chains).
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Added: 2007-07-16 License: GPL (GNU General Public License) Price:
830 downloads
PhpLabware 0.61

PhpLabware 0.61


PhpLabware is a web-based database system. more>>
Phplabware project is a web-driven database management system. Phplabware runs on a server and is accessed through a web browser. Databases can be designed within a web-interface.
Data-entry takes place in forms, which can be altered using phplabwares plugin mechanism. Search results can be output in reports, which are generated based on simple HTML templates. Phplabware supports file and image uploads and allows for full-text searches in uploaded materials.
A UNIX-like user and group access control mechanism allows for fine-grained read and write control at both the level of a complete database as well as individual records. The (php-based) plugin mechanism allows for easy and fast adaptation of phplabware to any specific needs.
Phplabware was developed at a number of Molecular Biology labs, and therefore ships with predefined databases targeted to the needs of Life Sciences labs. Currently, modules are available for antibodies, protocols, pdfs, pdbs, and files.
One of the design goals is that users only have to enter as little data as possible. The local pdf reprint module, for instance, (the virtual library) only requires the pdf file, and the unique identifier from Pubmed.
Apart from the provided modules, phplabwares functionality can be extended and tailored to your specific needs. A web-interface lets the system administrator easily design new tables, which are completely integrated with phplabware.
Phplabware consists of a number of php scripts. It uses adodb as a database wrapper, and is developed using postgres and mysql as an SQL server (and will probably work with others too). Installation is simple, and version upgrades are completely taken care of by the php scripts. It has been tested on both Linux (Suse, RedHat, Mandrake) and Mac OS X, and should work in Windows too.
Enhancements:
- The following bugs present in the previous release (0.6) were fixed: Safari users were not able to edit tables; the view icon did not work when MySQL was used as the RDBMS; the delete icon did not work; and the next/previous icons did not work.
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Added: 2006-07-30 License: GPL (GNU General Public License) Price:
1182 downloads
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