Search Results for "3d structure"

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Showing 4 open source projects for "3d structure"

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  • 1

    HostDesigner

    General purpose de novo molecular design software

    Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library. ...
    Downloads: 1 This Week
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  • 2
    Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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    4 Reviews
    Downloads: 142 This Week
    Last Update:
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  • 3

    VSViewer3D

    3D Virtual Screening Viewer

    This project is an interactive viewer for 3D virtual screening data.
    Downloads: 0 This Week
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  • 4
    NanoCap

    NanoCap

    Carbon Fullerene and Capped Nanotube Generator

    ...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 structure generation routines into pre-existing code.
    1 Review
    Downloads: 2 This Week
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