Showing 131 open source projects for "sql command line"

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  • 1
    A family of programs for building coarse-grained models (eg. of macromolecules), manipulating them (geometrical transformations and more) and calculating their X-ray scattering patterns (1D and 2D too). Uses PVM for parallelization.
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  • 2
    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/
    Downloads: 0 This Week
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  • 3
    Grid-Enabled Molecular Simulation Repository (GEMS)
    Downloads: 0 This Week
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  • 4
    Command line molar mass calculator that provides typo checking and options for printing elemental analysis and saving a record of previously calculated molar masses.
    Downloads: 0 This Week
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  • 5
    This is the first force-matching software published with the ability to do general coarse-graining for molecular systems.
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  • 6
    It is a commandline tool to manipulate .xyz molecule files.
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  • 7
    Collection of scripts converting structure data files into different formats (e.g. CTRL to POSCAR).
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  • 8
    QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on atoms and molecules. It is designed to be easy to modify, allowing new ideas to be quickly implemented.
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  • 9
    PepArML: An unsupervised, model-free, combining peptide identification arbiter for tandem mass spectra via machine learning.
    Downloads: 0 This Week
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  • 10
    Open-source Cube Files Manipulator Program (OpenCubMan)is a tool for computational chemists interested in performing operations on files with volumetric data representing wavefunctions or electron densities (often called cube files).
    Downloads: 0 This Week
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  • 11
    The CheckCML project is a collection of modules for the production and checking of chemical experimental data represented as CML. The core CheckCML library provides classes for the checking process; tools such as OscarData allow for the production of CML
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  • 12
    Mito-MAS-m is a simulator of the mitochondrial inner membrane and the enzymatic complexes embedded in it, implementing a coarse-grained (CG) model of the molecules using rigid structures and Dissipative Particules Dynamics (DPD) as motion equation.
    Downloads: 0 This Week
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  • 13
    Tools to build molecular-docking activity prediction models by PLS regression with iterative training and pose-selection. Descriptors include (i) docking score(s), (ii) pharmacophore features, (iii) multi-feature descriptors learned by decision trees.
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  • 14
    This project is A Mitochondrial OxydoReduction Simulation System. It consists of two linked projects: a program for displaying and analysing large biomolecular systems (Floral) and a multi-agent simulator for biomolecular oxydoreduction systems (AMORSS).
    Downloads: 0 This Week
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  • 15
    NMR-Ghost a tool for analyisis and visualization of in-vivo NMR spectroscopic data
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  • 16
    Gaussian Output Tools is a package of simple scripts to extract data from Gaussian output files.
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  • 17
    BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.
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  • 18
    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.
    Downloads: 0 This Week
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  • 19
    mySQL db app that stores chemical structures, calc. descriptors and property values. It has a descriptor calculator and a method that filters descriptors correlated with property values. Easy to plug-in your descriptor calc. Ideal for QSAR specialists!
    Downloads: 0 This Week
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  • 20
    The Periodic Tables Package is an advanced suite of applications for both Windows and Linux that allow chemists and students alike to use the Periodic Table on their computers.
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  • 21
    A tool to calculate atoms exposition to a probe in a three dimensional molecule structure.
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  • 22
    This software is a molecular weight calculator.
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  • 23
    Given the chemical formula, MolWgt calculates the molecular weight of a substance.
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  • 24
    Plotamber is a Perl script for an easy and automated plotting of properties derived from molecular dynamics or minimization calculations done with Amber, NAMD or Charmm.
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  • 25
    runsbml - Pathway Simulation Tool emulates the dynamics of biological pathways by calculating concentrations of biochemical compounds at different times and conditions.
    Downloads: 0 This Week
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