Showing 128 open source projects for "python-snap7"

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  • 1

    PLASMAKIN: a chemical kinetics package

    A library to compute the electron and chemical kinetics on plasmas

    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.
    Downloads: 0 This Week
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  • 2
    The pySpec project is a set of data analysis routines written in python for analysis of x-ray diffraction data produced by the SPEC X-Ray Diffraction and Data Acquisition software. This repo has moved to : https://github.com/stuwilkins/pyspec
    Downloads: 0 This Week
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  • 3
    NLOPredict
    NLOPredict is a nonlinear optical prediction and data analysis tool. Nonlinear optical measurements can yield information about the structure of crystals, and orientation of molecules at surfaces and interfaces.
    Downloads: 0 This Week
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  • 4
    Python module for manipulation of Crystallographic Information Framework (CIF) files
    Downloads: 0 This Week
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  • 5
    UPDATE: The latest version of NNScore1 can be found here: http://git.durrantlab.com/jdurrant/nnscore1 The latest version of NNScore2 can be found here: http://git.durrantlab.com/jdurrant/nnscore2 ================ NNScore is a scoring function for characterizing the potency of receptor-ligand complexes. It is based on neural networks, computational models that simulate the microscopic organization of the brain.
    Downloads: 0 This Week
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  • 6
    We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. In silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization.
    Downloads: 0 This Week
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  • 7
    AtomDesigner
    3D modeling of chemical elements atoms
    Downloads: 0 This Week
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  • 8
    PySpline is a graphical, cross-platform program for processing X-ray absorption spectroscopy (XAS) and Extended X-ray absorption fine structure (EXAFS) data. It allows processing parameters to be adjusted and observe the effect on R-space data.
    Downloads: 0 This Week
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  • 9
    PyMOL Plugins aims to provide many plugins for the PyMOL software. You can find further informations about PyMOL on this website: http://www.pymol.org/
    Downloads: 0 This Week
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  • 10
    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.
    Downloads: 0 This Week
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  • 11
    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.
    Downloads: 0 This Week
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  • 12
    Methods and testing of methods for automatic analysis of in situ cyclic voltammetry data. This, at least initially, is the code from my masters thesis, which was done as a contribution to a larger project called Aevum. Aevum is being developed at t
    Downloads: 0 This Week
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  • 13
    pyitc is designed for processing and analysing isothermal titration calorimetry experimental data (Microcal instruments).
    Downloads: 0 This Week
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  • 14
    Metmask has moved to github http://github.com/hredestig/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.
    Downloads: 0 This Week
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  • 15
    bni-tools
    --UPDATE-- New Version is now integrated in the official PyMOL plugin repository! --UPDATE-- The BNI (Beyond Normal Interaction)- Tools is a plug in for the PyMOL molecular visualization system which adds additional functionalities and presets to the PyMOL GUI and also adds useful extended commands.
    Downloads: 2 This Week
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  • 16
    A tool for visualization, classification, and quantification of three-dimensional secondary ion mass spectrometry data.
    Downloads: 0 This Week
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  • 17
    dmaControl is a DMA (differential mobility analyzer) control software for aerosol measurements.
    Downloads: 0 This Week
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  • 18
    This software can be used to calculate thermochemical and kinetic quantities like, enthalpy, entropy, heat capacity and transition state theory rate constants from spectroscopic/quantum data.
    Downloads: 0 This Week
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  • 19
    A univariate and multivariate analysis UI. This project is no longer under development. Please use as you wish.
    Downloads: 0 This Week
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  • 20
    Python program for fitting rate constants to primarily kinetic data as 1st or 2nd order kinetics or autocatalysis. It also allows specific noise cancelling, data smoothing by fourrier transform, box averaging and flowing mean. For Python 2.6 or earlier.
    Downloads: 0 This Week
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  • 21
    HOT is a package of Matlab and Octave compatible functions that manage thermodynamic data for a wide range of species. Functions calculate almost all the most common thermodynamic quantities of mixtures. Python users may also want to look at PYroMat at https://chmarti1.github.io/PYroMat/index.html
    Downloads: 0 This Week
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  • 22
    Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.
    Downloads: 0 This Week
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  • 23
    Tandem mass spectral peptide identification and validation software, similar to X!Tandem, OMSSA, MyriMatch. Suitable for single hosts through large clusters. Written in Python for simplicity, with performance-critical sections in C++.
    Downloads: 0 This Week
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  • 24
    The VRML97-Import-Script is a Python-Script, that extends the capabilities of Blender to import VRML97-Files. It supports Blender since version 2.42.
    Downloads: 1 This Week
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  • 25
    TheoChemPy is a python library providing common functionalities for Theoretical and Computational chemists.
    Downloads: 0 This Week
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