Showing 9 open source projects for "utility"

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  • 1
    OSRA is a utility designed to convert graphical representations of chemical structures and reactions, as they appear in journal articles, patent documents, textbooks, trade magazines etc., into SMILES or SD file format- a computer recognizable molecular structure You can find links to the binary executables here: https://sourceforge.net/p/osra/wiki/Download/
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    Downloads: 35 This Week
    Last Update:
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  • 2
    Raman Data Search and Storage

    Raman Data Search and Storage

    A Raman spectra library with search and storage function.

    ...A search function was implemented to enable users to find a specific peak value. Using the asterisk character (*) as a placeholder for one or more unknown peak value(s), the software will return the best match(es). Besides the search utility by the Raman band positions, which was proven to be priceless in the interpretation of Raman spectra, the RDSS software gives the user the ability to display and inspect the Raman spectra quickly and very efficiently. Users can zoom into the Raman spectrum, shift in any direction the wavenumber and the intensity axes, and if any part of the spectral display is clicked, that region will be highlighted and the specific wavenumber returned. ...
    Downloads: 2 This Week
    Last Update:
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  • 3
    'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.
    Downloads: 0 This Week
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  • 4
    hr ("High Resolution") is a small command-line utility to calculate possible elemental compositions for a given mass. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.
    Downloads: 0 This Week
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  • 5

    Mathpad

    A Python based command line math utility.

    Mathpad is a command line utility. It will later have a GUI, but not at this time.
    Downloads: 0 This Week
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  • 6

    LipidWrapper

    Create lipid-bilayer models of arbitrary geometry.

    ...Amaro, is capable of creating curved membrane models with geometries derived from various possible sources, both experimental and theoretical. We are hopeful that this utility will be a useful tool for the computational-biology community.
    Downloads: 0 This Week
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  • 7

    quichem

    Utilities for fast input of chemical formulae and equations.

    *** New releases of quichem will only be available on GitHub. *** quichem is a utility written in pure Python allowing for fast input and parsing of chemical formulae and equations. Entering data does not require any modifier keys or keystrokes to be pressed. This SourceForge page provided pre-built Windows binaries of quichem-pyside. **To run quichem on Mac OS X or Linux**, or with the wxPython front-end, please download the source from quichem's GitHub page at: github.com/spamalot/quichem.
    Downloads: 0 This Week
    Last Update:
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  • 8
    FAUNUS is an object oriented class library for molecular simulation, written in C++. It contains routines and utility programs for, Metropolis Monte Carlo sampling (NVT, NPT, NmuT ensembles), Macromolecules, Proton Titration, Widom Analysis etc.
    Downloads: 0 This Week
    Last Update:
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  • 9
    Refl2EXAFS is an utility for the analysis of extended x-ray absorption fine structure (EXAFS) data collected in total reflection mode (reflEXAFS).
    Downloads: 0 This Week
    Last Update:
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