http://baoilleach.blogspot.com/2008/05/rss-feeds-for-chemistry-projects-on.htmlbaoilleach's RSS feed of Chemistry projects on SourceForgeThu, 02 Jul 2009 00:06:11 GMTPyRSS2Gen-1.0.0http://blogs.law.harvard.edu/tech/rsshttp://sf.net/projects/ifeffit/IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can behttp://sf.net/projects/ifeffit/ 2009-07-01 00:00:00Wed, 01 Jul 2009 00:00:00 GMThttp://sf.net/projects/jmol/Jmol is a Java molecular viewer for three-dimensional chemical structures. Features include reading a variety of file types and output from quantum chemistry programs, and animation of multi-frame files and computed normal modes from quantum programs.http://sf.net/projects/jmol/ 2009-07-01 00:00:00Wed, 01 Jul 2009 00:00:00 GMThttp://sf.net/projects/multiplierz/Python based, interactive and scriptable environment for direct analysis of mass-spectrometry data using manufacturer DLLs, through the mzAPI set of procedure calls.http://sf.net/projects/multiplierz/ 2009-06-30 00:00:00Tue, 30 Jun 2009 00:00:00 GMThttp://sf.net/projects/bioclipse/An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).http://sf.net/projects/bioclipse/ 2009-06-29 00:00:00Mon, 29 Jun 2009 00:00:00 GMThttp://sf.net/projects/mesmer/MESMER (Master Equation Solver for Multi Energy-well Reactions) models the interaction between collisional energy transfer and chemical reaction for dissociation, isomerization and association processes.http://sf.net/projects/mesmer/ 2009-06-29 00:00:00Mon, 29 Jun 2009 00:00:00 GMThttp://sf.net/projects/rdkit/A collection of cheminformatics and machine-learning software written in C++ and Python.http://sf.net/projects/rdkit/ 2009-06-29 00:00:00Mon, 29 Jun 2009 00:00:00 GMThttp://sf.net/projects/sketchel/Chemical structure sketching tool, for use with various cheminformatics applications. Convenient to use and moderately sophisticated. Suitable for viewing, creating and editing MDL MOL files.http://sf.net/projects/sketchel/ 2009-06-27 00:00:00Sat, 27 Jun 2009 00:00:00 GMThttp://sf.net/projects/moleculizer/Moleculizer is a tool for simulating and generating biochemical reaction networks that are specified through a set of rules for protein-protein interactions.http://sf.net/projects/moleculizer/ 2009-06-26 00:00:00Fri, 26 Jun 2009 00:00:00 GMThttp://sf.net/projects/towhee/Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling.http://sf.net/projects/towhee/ 2009-06-26 00:00:00Fri, 26 Jun 2009 00:00:00 GMThttp://sf.net/projects/goldify/Goldify is a set of tools that allow automated addition of links into electronic documents. Its main purpose is to allow such addition of links into documents that wish to link to the IUPAC GoldBook (http://goldbook.iupac.org).http://sf.net/projects/goldify/ 2009-06-24 00:00:00Wed, 24 Jun 2009 00:00:00 GMThttp://sf.net/projects/orchem/This project aims at creating an open source chemistry plugin / cartridge for the relational database system Oracle. Free Oracle chemistry cartridge.http://sf.net/projects/orchem/ 2009-06-23 00:00:00Tue, 23 Jun 2009 00:00:00 GMThttp://sf.net/projects/fityk/Fityk is nonlinear curve-fitting and data analysis software. It is specialized in fitting peaks (bell-shaped functions like Gaussian, Loretzian, Pearson 7, Voigt) to experimental data.http://sf.net/projects/fityk/ 2009-06-21 00:00:00Sun, 21 Jun 2009 00:00:00 GMThttp://sf.net/projects/openbabel/Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, biochemistry, or related areas.http://sf.net/projects/openbabel/ 2009-06-15 00:00:00Mon, 15 Jun 2009 00:00:00 GMThttp://sf.net/projects/joelib/JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.http://sf.net/projects/joelib/ 2009-06-15 00:00:00Mon, 15 Jun 2009 00:00:00 GMThttp://sf.net/projects/metmask/Metmask is a tool written in python for managing chemical identifiers for metabolomics experiments. It can incorporate identifiers from local textfiles, several online databases, query PubChem and record all found associations in a local sqlite database.http://sf.net/projects/metmask/ 2009-06-15 00:00:00Mon, 15 Jun 2009 00:00:00 GMThttp://sf.net/projects/openthermo/OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximationhttp://sf.net/projects/openthermo/ 2009-06-14 00:00:00Sun, 14 Jun 2009 00:00:00 GMThttp://sf.net/projects/fitta/Fitta is a program for making and plotting statistical fits, simple and weighted fit, high quality plots thanks to the matplotlib libraryhttp://sf.net/projects/fitta/ 2009-06-11 00:00:00Thu, 11 Jun 2009 00:00:00 GMThttp://sf.net/projects/ecomac/The ECOMAC is win32 application used for acquisition and control of chromatographic process, communication with chromatographic devices and storing data for next evaluation. It is written in C. The registration code is needed for full features.http://sf.net/projects/ecomac/ 2009-06-11 00:00:00Thu, 11 Jun 2009 00:00:00 GMThttp://sf.net/projects/flamebitmaps/Calculating 2D-Gray-scale bitmaps Calculation of a 3D-rotation-body form a detected area by using different edge-detection-algorithms. Used Porjects: Substance (GUI)http://sf.net/projects/flamebitmaps/ 2009-06-10 00:00:00Wed, 10 Jun 2009 00:00:00 GMThttp://sf.net/projects/rings-code/RINGS "Rigorous Investigation of Networks Generated using Simulations" is a scientific code developed in Fortran90/MPI to analyze the results of molecular dynamics simulations. Its main feature is the analysis of the connectivity using ring statistics.http://sf.net/projects/rings-code/ 2009-06-08 00:00:00Mon, 08 Jun 2009 00:00:00 GMThttp://sf.net/projects/avogadro/Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.http://sf.net/projects/avogadro/ 2009-06-05 00:00:00Fri, 05 Jun 2009 00:00:00 GMThttp://sf.net/projects/hot-tdb/The HOT thermal database is a package of Matlab and Octave compatible functions that manage thermodynamic data for a wide range of species. Tools calculate enthalpies, entropies, and molecular weights of mixtures, and includes tools to add your own data.http://sf.net/projects/hot-tdb/ 2009-06-03 00:00:00Wed, 03 Jun 2009 00:00:00 GMThttp://sf.net/projects/screenassistant/ScreeningAssistant is a software based on JOELib and dedicated to the management of chemical databases. It allows the user to select a set of compounds for screening tests (High Throughput Screening or Virtual Screening).http://sf.net/projects/screenassistant/ 2009-05-29 00:00:00Fri, 29 May 2009 00:00:00 GMThttp://sf.net/projects/gabedit/Gabedit is a Graphical User Interface for Gamess-US, Gaussian, Molcas, Molpro, MPQC, Mopac2007, PC Gamess and Q-Chem computational chemistry packages.http://sf.net/projects/gabedit/ 2009-05-29 00:00:00Fri, 29 May 2009 00:00:00 GMThttp://sf.net/projects/protomol/ProtoMol is an object-oriented component based framework for molecular dynamics simulations.http://sf.net/projects/protomol/ 2009-05-28 00:00:00Thu, 28 May 2009 00:00:00 GMThttp://sf.net/projects/moga/MoGa (Moleculator Gnome application) is an application for Gnome that calculates the molar mass of chemicals. MoGa is meant to be useful for both students and professional researchers.http://sf.net/projects/moga/ 2009-05-27 00:00:00Wed, 27 May 2009 00:00:00 GMThttp://sf.net/projects/wavepacket/WavePacket is a MatLab program package for simulating quantum-mechanical wavepacket dynamics, optionally interacting with electric fields, and with animated graphics. Being highly versatile, it can be used mainly in (photoinduced) physics and chemistry.http://sf.net/projects/wavepacket/ 2009-05-25 00:00:00Mon, 25 May 2009 00:00:00 GMThttp://sf.net/projects/cdk/The Chemistry Development Kit (CDK) is a Java library for bio- and chemoInformatics and computational chemistry. It is the basis of other projects like JChemPaint, SENECA and NMRShiftDB, and used in many, many other projects.http://sf.net/projects/cdk/ 2009-05-25 00:00:00Mon, 25 May 2009 00:00:00 GMThttp://sf.net/projects/pychemqt/Chemical Engineering process simulations programhttp://sf.net/projects/pychemqt/ 2009-05-24 00:00:00Sun, 24 May 2009 00:00:00 GMThttp://sf.net/projects/spglib/Spglib is a C-library written for finding crystal symmetry. Symmetry operation, space group, etc, can be obtained using this symmetry finder. It is easy to include this library to your code. For more information, See, http://spglib.sourceforge.net/http://sf.net/projects/spglib/ 2009-05-19 00:00:00Tue, 19 May 2009 00:00:00 GMThttp://sf.net/projects/zodiac-zeden/Zodiac is a Molecular Modelling suite for drug design. Its features include support for haptic devices and nintendo wiimote fully undoable command list, MMFF94 implementation, POVRAY output.http://sf.net/projects/zodiac-zeden/ 2009-05-18 00:00:00Mon, 18 May 2009 00:00:00 GMThttp://sf.net/projects/pupil/PUPIL (Program for User Package Interface and Linking), is a software environment that allows developers to link quickly and efficiently together multiple pieces of software in a fully automated multi-scale simulation.http://sf.net/projects/pupil/ 2009-05-10 00:00:00Sun, 10 May 2009 00:00:00 GMThttp://sf.net/projects/perlmol/PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry with the philosophy that "simple things should be simple". It should be possible to write one-liners that use this toolkit to do meaningful "molecular munging".http://sf.net/projects/perlmol/ 2009-05-10 00:00:00Sun, 10 May 2009 00:00:00 GMThttp://sf.net/projects/gpuautodock/Using the CUDA API this project modifies the AutoDock software to run in parallel on NVIDIA GPUs. Users will be able to download and compile the code and use AutoDock on CUDA capable Graphics Cards. Autodock is located at http://autodock.scripps.edu/http://sf.net/projects/gpuautodock/ 2009-05-07 00:00:00Thu, 07 May 2009 00:00:00 GMThttp://sf.net/projects/micepfl/µic is a modelling engine for simulations of microstructural development. It takes localied behaviours as input from the user and integrates the global behaviour, with the calculation of all interactions as required by the application.http://sf.net/projects/micepfl/ 2009-05-04 00:00:00Mon, 04 May 2009 00:00:00 GMThttp://sf.net/projects/webbabel/WebBabel is a python web application using OpenBabel to convert files from one format to another. It runs under Windows, Mac or Linux on your desktop, workstation or laptop. It uses the Jmol (or Marvin) viewer to show the structures being converted.http://sf.net/projects/webbabel/ 2009-05-03 00:00:00Sun, 03 May 2009 00:00:00 GMThttp://sf.net/projects/cuemol/CueMol - Molecular Visualization Frameworkhttp://sf.net/projects/cuemol/ 2009-05-01 00:00:00Fri, 01 May 2009 00:00:00 GMThttp://sf.net/projects/ascend-sim/ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provided.http://sf.net/projects/ascend-sim/ 2009-05-01 00:00:00Fri, 01 May 2009 00:00:00 GMThttp://sf.net/projects/jspecview/The JSpecView Project provides applets for the display of JCAMP-DX and AnIML/CML spectral files. They require JAVA 1.5+ and source and binary files are available from the sourceforge SVN and download menu option. See the WIKI pages for more detailshttp://sf.net/projects/jspecview/ 2009-04-26 00:00:00Sun, 26 Apr 2009 00:00:00 GMThttp://sf.net/projects/dwsim/DWSIM is an open-source chemical process simulator written in VB.NET, with advanced thermodynamic calculations, petroleum characterization and hypothetical components utilities, accessible through a fully-featured graphical user interface.http://sf.net/projects/dwsim/ 2009-04-22 00:00:00Wed, 22 Apr 2009 00:00:00 GMThttp://sf.net/projects/cain/Cain performs stochastic and deterministic simulations of chemical reactions. Cain offers optimized versions of the Gillespie's direct method, Gibson and Bruck's next reaction method, tau-leaping, ODE integration, and direct/tau-leaping hybrid methods.http://sf.net/projects/cain/ 2009-04-22 00:00:00Wed, 22 Apr 2009 00:00:00 GMThttp://sf.net/projects/gausssum/GaussSum parses the output of ADF, GAMESS, GAMESS-UK, and Gaussian to extract useful information: progress of geometry optimisation, UV/IR/Raman spectra, MO contributions and more.http://sf.net/projects/gausssum/ 2009-04-14 00:00:00Tue, 14 Apr 2009 00:00:00 GMThttp://sf.net/projects/apbs/APBS is a software package for the numerical solution of the Poisson-Boltzmann equation, a popular continuum model for describing electrostatic interactions between molecular solutes over a wide range of length scales. <http://apbs.sf.net/>.http://sf.net/projects/apbs/ 2009-04-13 00:00:00Mon, 13 Apr 2009 00:00:00 GMThttp://sf.net/projects/sashimi/The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to our open mzXML format.http://sf.net/projects/sashimi/ 2009-04-08 00:00:00Wed, 08 Apr 2009 00:00:00 GMThttp://sf.net/projects/pychem/A graphical univariate & multivariate analysis package for WinXP and Linux. Features principal components analysis (PCA), discriminant function analysis (DFA), cluster analysis, PLS-DA & PLSR, genetic algorithms for feature selection.http://sf.net/projects/pychem/ 2009-04-08 00:00:00Wed, 08 Apr 2009 00:00:00 GMThttp://sf.net/projects/nmrshiftdb/NMRShiftDB is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data.http://sf.net/projects/nmrshiftdb/ 2009-04-07 00:00:00Tue, 07 Apr 2009 00:00:00 GMThttp://sf.net/projects/osra/OSRA is a utility designed to convert graphical representations of chemical structures, as they appear in journal articles, patent documents, textbooks, trade magazines etc., into SMILES or SD file format- a computer recognizable molecular structure formhttp://sf.net/projects/osra/ 2009-04-07 00:00:00Tue, 07 Apr 2009 00:00:00 GMThttp://sf.net/projects/xstar/A Collection of STAR/CIF processing libraries and related tools, including sub-projects: AStar, TEStar and others...http://sf.net/projects/xstar/ 2009-04-07 00:00:00Tue, 07 Apr 2009 00:00:00 GMThttp://sf.net/projects/expertomica-eda/EDA is Graphical User Interface and Matlab compiled application for filtration of LC-MS or GC-MS, based on probalistic methods. Including peaks and compounds segmentation with various visualizations. This software can be used for metabolomics, proteomicshttp://sf.net/projects/expertomica-eda/ 2009-04-03 00:00:00Fri, 03 Apr 2009 00:00:00 GMThttp://sf.net/projects/moleculator/Command line molar mass calculator that provides typo checking and options for printing elemental analysis and saving a record of previously calculated molar masses.http://sf.net/projects/moleculator/ 2009-04-03 00:00:00Fri, 03 Apr 2009 00:00:00 GMThttp://sf.net/projects/plasmakin/PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates.http://sf.net/projects/plasmakin/ 2009-03-31 00:00:00Tue, 31 Mar 2009 00:00:00 GMThttp://sf.net/projects/almost/almost - all atom molecular simulation toolkit - is a fast and flexible molecular modeling environment that provides powerful and efficient algorithms for molecular simulation, homology modeling, de novo design and ab-initio calculations.http://sf.net/projects/almost/ 2009-03-25 00:00:00Wed, 25 Mar 2009 00:00:00 GMThttp://sf.net/projects/littool/A small collection of tools for organizing references in scientific work - cooperates with BibTeX.http://sf.net/projects/littool/ 2009-03-24 00:00:00Tue, 24 Mar 2009 00:00:00 GMThttp://sf.net/projects/pyitc/pyitc is designed for processing and analysing isothermal titration calorimetry experimental data (Microcal instruments).http://sf.net/projects/pyitc/ 2009-03-24 00:00:00Tue, 24 Mar 2009 00:00:00 GMThttp://sf.net/projects/fpocket/Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level.http://sf.net/projects/fpocket/ 2009-03-24 00:00:00Tue, 24 Mar 2009 00:00:00 GMThttp://sf.net/projects/datagam/Datagam is a tool for extracting data from output or punch file produced by GAMESS(US) or PC GAMESS/FireFly.http://sf.net/projects/datagam/ 2009-03-13 00:00:00Fri, 13 Mar 2009 00:00:00 GMThttp://sf.net/projects/vimes/Vimes: Visual interface to materials simulations - An open source, python/Open GL interface to molecular and materials simulation programshttp://sf.net/projects/vimes/ 2009-03-12 00:00:00Thu, 12 Mar 2009 00:00:00 GMThttp://sf.net/projects/lajolla/LaJolla aims to build an index structure for the mining of structural similarities of thousands of proteins and RNAs.http://sf.net/projects/lajolla/ 2009-03-09 00:00:00Mon, 09 Mar 2009 00:00:00 GMThttp://sf.net/projects/wachabe/Open Source Laboratory Information Management System. Enabling the gathering / storing of analytical data within an SQL database.http://sf.net/projects/wachabe/ 2009-03-08 00:00:00Sun, 08 Mar 2009 00:00:00 GMThttp://sf.net/projects/jmoloko/Chemical Equations with Cowshttp://sf.net/projects/jmoloko/ 2009-03-05 00:00:00Thu, 05 Mar 2009 00:00:00 GMThttp://sf.net/projects/rmg/RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H and O atoms).http://sf.net/projects/rmg/ 2009-03-05 00:00:00Thu, 05 Mar 2009 00:00:00 GMThttp://sf.net/projects/sci3d/Sci3D is an OpenGL implementation of the GRAMPS scientific visualization software. It is used to display and manipulate 3-dimensional models of scientfic data, such as molecular structures, molecular surfaces, and potential energy surfaces.http://sf.net/projects/sci3d/ 2009-03-03 00:00:00Tue, 03 Mar 2009 00:00:00 GMThttp://sf.net/projects/maltcms/Maltcms - Modular Application Toolkit for Chromatography Mass-Spectrometry is a JAVA API for preprocessing, alignment, analysis and visualization of data stored in open file formats used in Proteomics and Metabolomics research.http://sf.net/projects/maltcms/ 2009-03-03 00:00:00Tue, 03 Mar 2009 00:00:00 GMThttp://sf.net/projects/cclib/cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS.http://sf.net/projects/cclib/ 2009-02-23 00:00:00Mon, 23 Feb 2009 00:00:00 GMThttp://sf.net/projects/chemsearch/Fast search using a standard SQL on Oracle or PostgreSQL database. The package includes the database creator, loader and web application. The package generates SQL given SMILES or MDL files and submits it to a RDBMS.http://sf.net/projects/chemsearch/ 2009-02-17 00:00:00Tue, 17 Feb 2009 00:00:00 GMThttp://sf.net/projects/loos/LOOS is a light-weight object oriented software library for creating new tools for analyzing molecular simulation data, written in C++. The main design goal is to allow casual programmers to easily implement new analysis methods.http://sf.net/projects/loos/ 2009-02-17 00:00:00Tue, 17 Feb 2009 00:00:00 GMThttp://sf.net/projects/stochfit/StochFit utilizes stochastic fitting methods to model specular x-ray reflectivity or neutron reflectivity data. It provides an easy to use graphical user interface for both model dependent and model independent methods.http://sf.net/projects/stochfit/ 2009-02-16 00:00:00Mon, 16 Feb 2009 00:00:00 GMThttp://sf.net/projects/psicode/PSI3 is a suite of programs for computing various properties of small- to medium-sized molecules using high-accuracy, ab initio, quantum mechanical models.http://sf.net/projects/psicode/ 2009-02-16 00:00:00Mon, 16 Feb 2009 00:00:00 GMThttp://sf.net/projects/spectroj/easy to use sepctrography software. allow to display spectrography curves, and to overlay severals curves. you can create firste or second derivatives from the curves, or place marks to identify peaks. finals drawings can be saved as png or pdf files.http://sf.net/projects/spectroj/ 2009-02-16 00:00:00Mon, 16 Feb 2009 00:00:00 GMThttp://sf.net/projects/cca-forum/Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.http://sf.net/projects/cca-forum/ 2009-02-16 00:00:00Mon, 16 Feb 2009 00:00:00 GMThttp://sf.net/projects/sudsy/Sudsy is a saponification calculator coded in Python using PyGTK and Glade. Sudsy allows you to enter the amount of each oil or fat you select for your soap recipe. Sudsy then displays all the information you need to make your own soap!http://sf.net/projects/sudsy/ 2009-02-14 00:00:00Sat, 14 Feb 2009 00:00:00 GMThttp://sf.net/projects/shapega/Shape is a molecular conformation prediction program. It uses a genetic algorithm to efficiently search the conformational space of a biomolecule and then clusters the results. It is very simple to use.http://sf.net/projects/shapega/ 2009-02-13 00:00:00Fri, 13 Feb 2009 00:00:00 GMThttp://sf.net/projects/oscilib/Oscilib (Open Science Library) aims to be a comprehensive suite of programs that provide a simple useful way to solve common scientific and mathematical problems.http://sf.net/projects/oscilib/ 2009-02-12 00:00:00Thu, 12 Feb 2009 00:00:00 GMThttp://sf.net/projects/gdis/This is a GTK/OpenGL based program for displaying isolated molecules, periodic systems, and crystalline habits. It also acts as a GUI to packages such as GAMESS, GULP, and POVRay to provide energy minimizations and publication quality rendering.http://sf.net/projects/gdis/ 2009-02-11 00:00:00Wed, 11 Feb 2009 00:00:00 GMThttp://sf.net/projects/gparticles/GParticles is a tool to simulate the growth behaviour of two- and three-dimensional nano particles based on a simple grid model, with adjustable (time-dependent) concentrations of the particle's different components.http://sf.net/projects/gparticles/ 2009-02-04 00:00:00Wed, 04 Feb 2009 00:00:00 GMThttp://sf.net/projects/pdbeditorjl/User friendly PDB (Protein Data Bank) file editor with graphic user interface for protein crystallographers to expedite selective parallel edit / data extraction / analysis of their PDB fileshttp://sf.net/projects/pdbeditorjl/ 2009-02-03 00:00:00Tue, 03 Feb 2009 00:00:00 GMThttp://sf.net/projects/specmark/SpecMark (spectral Markov) is a method for calculating the joint probability distribution over species in a regulatory network.http://sf.net/projects/specmark/ 2009-02-03 00:00:00Tue, 03 Feb 2009 00:00:00 GMThttp://sf.net/projects/nose-project/NOSE is a package for simulation of linear and non-linear optical and infrared spectra, including absorption, fluorescence, circular dichroism, pump-probe, photon echo and other.http://sf.net/projects/nose-project/ 2009-02-02 00:00:00Mon, 02 Feb 2009 00:00:00 GMThttp://sf.net/projects/htcontrol/controls high-temperature (HT) single-crystal XRD experiments on the STOE IPDSII and 2T diffractometers using the STOE Heatstream HT attachment. Cheap additional hardware (power unit Manson SDP2210, A/D Interface: ICP DAS I7019) is needed.http://sf.net/projects/htcontrol/ 2009-01-29 00:00:00Thu, 29 Jan 2009 00:00:00 GMThttp://sf.net/projects/binbase/BinBase is a software for the automatic analysis of Massspec data from LECO GC-Tofs.http://sf.net/projects/binbase/ 2009-01-20 00:00:00Tue, 20 Jan 2009 00:00:00 GMThttp://sf.net/projects/freelims/Labmatica FreeLIMS® is a Laboratory Information Management System ( LIMS ) written in JAVA! Manage samples; create sample types from methods & parameters; easily generate reports & certificates; fine tune user rights; more on: www.labmatica.comhttp://sf.net/projects/freelims/ 2009-01-13 00:00:00Tue, 13 Jan 2009 00:00:00 GMThttp://sf.net/projects/opt/Java Benchmark (Test PC) - created a microbenchmark to test the performance of Java operations on different platforms. Java Benchmark (Test PC) can be used to guide optimization decisions and to compare different Java implementations.http://sf.net/projects/opt/ 2009-01-09 00:00:00Fri, 09 Jan 2009 00:00:00 GMThttp://sf.net/projects/polyjen/PolyJen: Polymerization in a digital laboratoryhttp://sf.net/projects/polyjen/ 2009-01-09 00:00:00Fri, 09 Jan 2009 00:00:00 GMThttp://sf.net/projects/lammps/LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or granular systems using a variety of force fields and boundary conditions and can be easily modified and extended.http://sf.net/projects/lammps/ 2009-01-09 00:00:00Fri, 09 Jan 2009 00:00:00 GMThttp://sf.net/projects/mychem/Mychem is an implementation of the Open Babel library into MySQLhttp://sf.net/projects/mychem/ 2008-12-30 00:00:00Tue, 30 Dec 2008 00:00:00 GMThttp://sf.net/projects/forcesolve/This is the first force-matching software published with the ability to do general coarse-graining for molecular systems.http://sf.net/projects/forcesolve/ 2008-12-19 00:00:00Fri, 19 Dec 2008 00:00:00 GMThttp://sf.net/projects/binviz/BINViz(Bidirectional Interactive Network Visualization) is a JavaScript library for network and graph visualization. The goal of this tool is to provide a better way to visualize complex graphical models and the underlying data in a web-based environmenthttp://sf.net/projects/binviz/ 2008-12-19 00:00:00Fri, 19 Dec 2008 00:00:00 GMThttp://sf.net/projects/pysces/Pysces is the Python Simulator of Cellular Systems. For a network of coupled reactions it does a stoichiometric matrix analysis, calculates the time course and steady state, and does a complete control analysis.http://sf.net/projects/pysces/ 2008-12-12 00:00:00Fri, 12 Dec 2008 00:00:00 GMThttp://sf.net/projects/cdelib/CDL provides a generic C++ framework to write algorithms for the calculation of molecular descriptors. CDL provides efficient substructure search, fingerprints and pharmacophore algorithms, and many more for the calculation molecular descriptors.http://sf.net/projects/cdelib/ 2008-12-11 00:00:00Thu, 11 Dec 2008 00:00:00 GMThttp://sf.net/projects/sdf2svg/A tool to convert mol or sdf files to SVG - scalable vector graphics. Sdf and mol files are files containing information about chemicals. The tool is written in PHP.http://sf.net/projects/sdf2svg/ 2008-12-09 00:00:00Tue, 09 Dec 2008 00:00:00 GMThttp://sf.net/projects/jni-inchi/Java Native Interface wrapper for the IUPAC International Chemical Identifier (InChI)http://sf.net/projects/jni-inchi/ 2008-12-04 00:00:00Thu, 04 Dec 2008 00:00:00 GMThttp://sf.net/projects/matnmr/MatNMR is a highly flexible toolbox for processing 1D and 2D NMR/EPR spectra in MATLAB and creating high-quality 1D, 2D or 3D plots. Fully GUI and/or script-based.http://sf.net/projects/matnmr/ 2008-11-27 00:00:00Thu, 27 Nov 2008 00:00:00 GMThttp://sf.net/projects/geckoproj/Cross-platform, Java/C app for calculating full-spectrum Hamaker coefficients (London Dispersion term of the van der Waals Interaction) using Lifshitz theory Project Website => http://geckoproj.sourceforge.net/http://sf.net/projects/geckoproj/ 2008-11-18 00:00:00Tue, 18 Nov 2008 00:00:00 GMThttp://sf.net/projects/jcamp-dx/The JCAMP-DX project is the reference implemention of the IUPAC JCAMP-DX spectroscopy data standard.http://sf.net/projects/jcamp-dx/ 2008-11-18 00:00:00Tue, 18 Nov 2008 00:00:00 GMThttp://sf.net/projects/chemsharp/This project was inspired existing cheminformatics APIs such as the CDK, Marvin, and Frowns. The goal of the project is to produce a full featured cheminfo api for the .Net framework. Early stage dev will focus on data structures and classes for file io.http://sf.net/projects/chemsharp/ 2008-11-13 00:00:00Thu, 13 Nov 2008 00:00:00 GMThttp://sf.net/projects/edsoftware/ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.http://sf.net/projects/edsoftware/ 2008-11-11 00:00:00Tue, 11 Nov 2008 00:00:00 GMThttp://sf.net/projects/gavrog/"Gavrog" stands for "Generation, Analysis and Visualization of Reticular Ornaments using Gavrog". It is about pretty pictures, solid state chemistry and rather involved mathematics. Think Escher, crystals, Alhambra, soap bubbles.http://sf.net/projects/gavrog/ 2008-11-09 00:00:00Sun, 09 Nov 2008 00:00:00 GMThttp://sf.net/projects/gsim/GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.http://sf.net/projects/gsim/ 2008-11-06 00:00:00Thu, 06 Nov 2008 00:00:00 GMThttp://sf.net/projects/mddriver/MDDriver is a library allowing a user to easily couple molecular visualisation tools with simulation code through a network. It allows to carry out interactive molecular dynamics, visualize simulation results and drive a simulation in interactive time.http://sf.net/projects/mddriver/ 2008-11-06 00:00:00Thu, 06 Nov 2008 00:00:00 GMThttp://sf.net/projects/cml/The development and curation of a range of XML-based tools for using Chemical Markup Language (CML), including XSD XML Schemas for validation, datatyping and constraining CML documents and XSLT Stylesheets for transforming, filtering and rendering.http://sf.net/projects/cml/ 2008-11-04 00:00:00Tue, 04 Nov 2008 00:00:00 GMT