Open Source Desktop Operating Systems Molecular Science Software
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Molecular Science Software for Desktop Operating Systems
Browse free open source Molecular Science software and projects for Desktop Operating Systems below. Use the toggles on the left to filter open source Molecular Science software by OS, license, language, programming language, and project status.
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Avogadro
An intuitive molecular editor and visualization tool
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. -
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The SourceForge OpenRasMol project is an adjunct to the RasMol and OpenrasMol project at http://rasmol.org. It is hoped that the SourceForge OpenRasMol project will provide a convenient focal point for active collaborative contributions.
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Molecular Dynamics Studio
Molecular Dynamics Cell Construction
This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to create molecules, while the software modifications allow the user to type atoms using multiple force fields. PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the initial MD cell. Modifications to PACKMOL allow the atom type data to be passed through to the MSI2LMP software. MSI2LMP creates a LAMMPS input file based on class I or class II force fields. MSI2LMP was modified to use numerically coded force field data generated by NanoEngineer-1. The MMP file format was extended and integrated into all three software applications. http://www.nanoengineer-1.net http://www.ime.unicamp.br/~martinez/packmol/ http://lammps.sandia.gov/ -
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NOC is a open source development toolkit and a powerful molecular explorer for protein structure visualizing,analysis,crystallographic mapping, modeling, and refinement, Gromacs/Amber MD trajectories displaying,movie making...
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The JChemPaint Applet and Swing Application are Java programs for drawing 2D chemical structures like those found in most chemistry textbooks. It is based on the Chemistry Development Kit (cdk.sf.net). Downloads, tracker, and source code repository can be found on http://jchempaint.github.com
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Nest-o-Patch
Software for analysis of patch-clamp recordings and other wave data
This program was designed mainly for preconditioning and analysis of electrophysiological data, including patch-clamp and 2-electrode voltage clamp recordings. The program includes tools both for basic analysis of whole-cell recordings or analysis of single channel properties. Program can display and analyse long traces incuding many sweeps, series and even groups simultaneously. Current amplitudes or time intervals are easily measured. Single channel conductance, kinetics, NPo, as well as number of channels in a patch and their open probability may be estimated with the analysis of dwelling time at each conductance level. The program directly reads files, created by Pulse and PatchMaster software (HEKA Elektronik Dr. Schulze GmbH) as well as ASCII files. However, the program may be useful in various applications when editing and measurements in a 2-dimentional (for example time-current) wave are required. -
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SpectralWorks
View, manipulate, analyze (LS fit, SVD, FT), and make figs of, spectra
Program for viewing, editing, manipulating, and analyzing absorbance spectra. Simple arithnetic includes making linear combinatins of up to 10 spectra. Advanced functions include fitting spectra as LC of standard basis spectra, singular value decomposition, Fourier transform, differentiation, integration, global fitting of 3D titration and kinetic data. Graphics features allow composing Figures and export to postscript files which can be converted to pdf, imported into photoshop for rasterization, or used in page design software like Illustrator. -
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Able Opus Elements
An interactive periodic table of elements, with a Bohr Model generator
The core of this program is a interactive periodic table of elements but also has a handful of goodies Including: A bohr model generator, a nice mix & match memory game, a nifty find dialog. The periodic table is built for quick lookup of basic info -
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RMGDFT
Real Space Multigrid based electronic structure code.
News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on 07/15/2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted. -
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GLARE is a library and a software for product based optimization of reagent lists in the context of a chemical combinatorial library design. Large virtual combinatorial libraries containing 10^12 products have been optimized within a second.
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APBS
Biomolecular electrostatics software
This software has moved to http://www.poissonboltzmann.org/. -
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Chemistry Helper
A simple easy to use chemistry helper!
This application is intended to help students with the basics of chemistry. It can solve basic gas laws equations, and find the molar mass of a compound or element. These tasks allow students to cut the repetition out of basic chemistry. -
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CoCOOT is an extended collaboration system of COOT(Crystallographic Object Oriendted Toolit). It operates an add-on of original Coot. It enables to collaboration through internet.
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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.
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HOPPscore is a simple application for evaluating the structural quality of theoretical or experimental protein structures. Protein are evaluated by comparing structure fragments to a reference dictionary of fragments from high resolution structures.
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LUNUS software for generating 3D maps of diffuse scattering from macromolecular X-ray crystallography diffraction images. Also see http://lunus.sourceforge.net
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Magnetic Drug Targeting (MDT) simulation and visualization in traversal and longtitudinal mode.
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MSGraph is a program designed for the interactive, fast, qualitative analysis of mass spectrometric (MS) data. It is a tool to provide fast and simple access to all the information contained in an LC/MS analysis run.
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Periodic Table of Elements
Periodic Table of Elements a quick reference tool
Periodic Table of Elements is a quick reference tool that allows you a quick glance to get general information about an element. The program is for educational purposes. -
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PolySim
Polymer simulation utilites
Polymer simulation utilites for bead coarse-grained models of polymers. Includes 1) lattice monte carlo. Many kinds of lattices are supported. It shouldn't be a problem to implement any new specific one (discrete models) 2) off-lattice monte carlo and molecular dynamics (continuous models) Latter one is rebuild of earlier version of simpatico (http://gemini.cems.umn.edu/research/morse/code/simpatico/home.php) project. Input and output are based on PDB file format which is better to visualize with pymol. For specific non-pdb input/output of 2nd program there are convertation utils also available. Programs are expected to compile in gcc under cygwin or pure linux environment. Scripts to run many copies of program under pbs/torque cluster system are also available. -
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Bitte neue Website des aktuellen sourceforge Projekts PF_HP beachten! Please see new Website of the current sourceforge project PF_HP! Selbst im vereinfachten zweidimensionalen HP-Modell (hydrophob/polar) ist die Proteinfaltung bereits NP-vollständig. Hier implementieren wir einen brute-force Algorithmus zur Lösung kurzer Eingabesequenzen (0-1-Bitstrings) für die Proteinfaltung. Spende einen Cappuccino: Bitcoin: 1HqrdnfQgi9B4LW8UEvLAwh7X5gXPCoQ5B Litecoin: LeCx44jGjHxiVZ8f6MyumLTCxPcp3ePKJT Paypal: paypal.me/GerritLeder
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Visualization of Protein-Ligand Graphs
Compute protein graphs. Moved to https://github.com/MolBIFFM/PTGLtools
NOTE: Project moved to https://github.com/MolBIFFM/PTGLtools. The Visualization of Protein-Ligand Graphs (VPLG) software package computes and visualizes protein graphs. It works on the super-secondary structure level and uses the atom coordinates from PDB files and the SSE assignments of the DSSP algorithm. VPLG is command line software. If you do not like typing commands, try our PTGL web server: http://ptgl.uni-frankfurt.de/ -
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ea-fold is a platform to perform protein folding simulations by means of evolutionary algorithms. The program implements a parallelized distributed evolutionary algorithms and a flexible force field.
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fast_count_multi
Extremely fast NGS read counter
Counts NGS read alignments against GTF annotations in a multithreaded and scalable fashion. Benchmark: 8 core 1M annotations for 2Gb sorted reads ~30 seconds compared to ~28 minutes for bedtools multicov. Files include: fast_count_multi - reports all counts and RPKM, multithreading support fast_count_deseq - reports gene counts in deseq compatible format, multithreading support fast_count - reports all counts with no multithreading support. usage ./fast_count_multi num_threads gtf_file bam_file(s) > output Requires bamtools API library at run time, and c++0x for compile. git clone https://github.com/pezmaster31/bamtools cd bamtools mkdir build cd build cmake .. make export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:path to/lib g++ -I bamtools/include/ -L bamtools/lib/ -o fast_count_multi fast_count_multi.cpp -lz -lbamtools -fpermissive -pthread -std=c++0x