Search Results for "molecular visualization" - Page 3
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Showing 117 open source projects for "molecular visualization"
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VSViewer3D
3D Virtual Screening Viewer
This project is an interactive viewer for 3D virtual screening data. -
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The CCP1GUI
An extensible GUI for computational chemistry codes
The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes. -
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NanoCap
Carbon Fullerene and Capped Nanotube Generator
NanoCap is a generic application for the construction of low energy fullerene and capped nanotube structures. It provides an ideal tool to accompany the study of finite carbon molecules using computer simulation. The implementation involves a standalone application which includes a GUI and allows for dynamic visual inspection through 3D rendering. In addition, the NanoCap core libraries can be used in custom Python scripts that enabled the user to produce structures in bulk or to include the... -
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piv_clustering
structural clustering of atomic trajectories based on PIV
...Alternatively, also the SPRINT topological coordinates can be employed, that are particularly suited for nanostructures. The output is a partitioning of the trajectory into a few structural clusters (i.e., sets of frames), allowing for simpler analysis and visualization. Please read and cite Gallet & Pietrucci, J. Chem. Phys. 139, 074101 (2013) -
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Grid3D Toolbox
3D grid toolbox for analysis of molecular simulations
"Grid3D Toolbox" is a set of command line tools for visualization and analysis of the results of molecular simulations based on 3-dimensional density maps (grids). Currently, the tools only work with the simulation trajectories generated by the GROMACS simulation package (http://www.gromacs.org/). The generated density maps are saved in the Grid3D native .g3d format and can be visualized using a third party data visualization software. -
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Magnetic Drug Targeting (MDT) simulation and visualization in traversal and longtitudinal mode.
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WebChemViewer
A simple program for sharing molecular structures with associated data
Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. The output can also be easily incorporated into existing web pages. WebChem Viewer is released under the... -
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is a molecular viewer & model builder for quantum chemistry programs. It has an interface with NWChem, CP2K and PC GAMESS/Firefly quantum programs. http://www.biomolecular-modeling.com/Products.html
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Bugs
SW for HTP analysis of 3D trajectories of microorganisms
...Key sw components include a singular-value-decomposition (SVD) approach to fitting a modified Fourier series to noisy 3D coordinates measured at irregular time intervals (incorporating cross-validation for determining optimum Fourier order); correction for distortions arising from media shift, shrinkage/expansion; analytically-derived instantaneous velocity, curvature and twist/torsion parameters calculated at regularly-sampled spatial intervals along the Fourier-smoothed trajectory; facilities for direct visualization and analysis of the raw and Fourier-fit trajectories, and their derived parameters, via interface with molecular graphics software (eg, PyMol.) -
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QTASEP
Visualization application for various TASEP, ASEP and SSEP models.
Visualization of TASEP, ASEP, SSEP models with various update rules based on Zarja simulation library using QT GUI library. -
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is a interactive molecular visualisation program designed especially designed for coarse-grained simulation of non-spherical particles. Ellipsoids (Gay-Berne), disks, and custom shaped uniaxial particle (e.g. pear-shaped particles) can be represented.
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NaRIBaS
Unix-based preparation and analysis toolbox for molecular simulations
Unix-based preparation and analysis toolbox for Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab using bash scripts, Gromacs tools and Matlab functions. NaRIBaS provides a framework that decouples user input parameter and terminal based command lines. NaRIBaS does not replace a simulation software and specific analysis tools like Gromacs, but it allows iterative repetition of tasks while changing specific input parameter. The toolbox is to be understood as a scripting... -
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The Self-Organizing Map Maker for Education and Research. Features include 3D-visualization of the training process, various 2D and 3D map topologies, easy extensibility to additional topologies.
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ScreeningAssistant 2 is a modular software dedicated to perform various simple and advanced chemoinformatics analysis around chemical libraries.
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chemkit is an open source software library for chemistry applications, particularly in the areas of cheminformatics, molecular visualization and molecular modeling.
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MIDA
Mitochondiral Infectious Damage Adaptation (MIDA) model of aging
...A probabilistic modeling approach is applied by solving the master equation in mitochondrial quality state space in the presence of fusion-fission events, decay of functional quality, mitophagy and mitochondrial biogenesis, as well as molecular damage originating from a random source or from infectious events during fusion and fission. The provided source code is written in C and performs the time integration of the master equation for the time-evolution of the probability to find mitochondria in states of quality q at time t. Output is generated in terms of data files and the graphical visualization of readout parameters is automatically performed using the Graphical Layout Engine (GLE; see: http://glx.sourceforge.net/). ... -
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Burrow-owl is a software package for visualizing multidimensional nuclear magnetic resonance (NMR) spectra, with an emphasis on spectra used in macromolecular structure determination.
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CGAL
CGAL (Computational Geometry Algorithms Library)
CGAL is used in various areas needing geometric computation, such as: computer graphics, scientific visualization, computer aided design and modeling, geographic information systems, molecular biology, medical imaging, robotics and motion planning, mesh generation, numerical methods. -
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xyz2eps
python command line utility to print xyz-geometry to eps file format.
xyz2eps.py is an command line utility written in Python programing language which prints the geometry from xyz-file directly to the eps-file format. Originally it was designed to study the problems related to grain boundaries in graphene. -
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Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...
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Molecules
molecules
...Custom molecular structures can be downloaded to the application via iTunes file sharing, or through the use of custom URL formats. For more details, please visit our website. -
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PAICE is a rapid bioinformatics pathway visualization tool for KEGG-compatible accessions derived from Illumina Solexa next-gen and Affymetrix datasets. It colors KEGG pathways while appreciating detection-calls and duplicate gene copies.
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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.
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MIPGen
Simple Molecular Interaction Potential Generator in Python
Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... -
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PocketAnalyzerPCA combines a geometric algorithm for detecting pockets in proteins with Principal Component Analysis and clustering. This enables visualization and analysis of pocket conformational distributions of large sets of protein structures.
