Showing 16 open source projects for "odin-tool"

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  • 1
    ChemCrow

    ChemCrow

    Chemcrow

    ...It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development.
    Downloads: 12 This Week
    Last Update:
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  • 2
    ChemCanvas

    ChemCanvas

    Chemical structure drawing tool

    This is targeted to be the most intuitive opensource 2D chemical drawing tool. You can draw organic chemical structures and reactions very easily and quickly. Available to download for Windows and Linux (AppImage, Flatpak, Snap)
    Downloads: 9 This Week
    Last Update:
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  • 3
    Argo

    Argo

    ARGO is a program for analysis of electronic structure calculations

    ...This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used, to be supplemented by others, and become an indispensable tool for optimum utilization of quantum chemical calculation results.
    Downloads: 0 This Week
    Last Update:
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  • 4
    CEA Simplified

    CEA Simplified

    tkinter wrapper for NASA CEA focused in rocket chemistry explanations

    CEA Simplified is a GUI for a released version of NASA's CEA program from the 1970s. It is similar to the rocketCEA library for python or the ProPEP GUIs in that it attempts to provide an updated tool for using the same underlying software, but it is more focused on being beginner friendly.
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    Downloads: 8 This Week
    Last Update:
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  • 5
    OverlApp
    A simple tool to compute extent of spatial overlap associated with electronic transitions based on natural transition orbitals (NTOs)
    Downloads: 0 This Week
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  • 6

    CIF2Cell

    Generating cells for electronic structure calculations from CIF files

    CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP.
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    Downloads: 12 This Week
    Last Update:
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  • 7
    Avogadro

    Avogadro

    An intuitive molecular editor and visualization tool

    Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.
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    Downloads: 5,724 This Week
    Last Update:
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  • 8

    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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  • 9

    Pugsly PubChem Client

    Command-line, PubChem PUG client, written in Python

    Client to the PubChem Tool (PCT), The Power User Gateway (PUG). Written in Python and developed for use with Linux.
    Downloads: 0 This Week
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  • 10
    This is a .exe program (originally python) to balance chemical equations. Just enter the reactants and the products, and this tool will automatically add the coefficients.
    Downloads: 1 This Week
    Last Update:
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  • 11
    BETR-Research (BETRS) is a modelling framework to create spatially resolved multimedia models for the environmental fate- and transport of chemical contaminants. It is intended to serve the research community and can be used as a teaching tool.
    Downloads: 0 This Week
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  • 12

    nwbas2ecce

    nwbas2ecce converts nwchem basis set files to the ECCE format

    ...nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool. The process isn't completely automatic, but I also believe that it shouldn't be to avoid stuff-ups -- however, the amount of manual editing is kept to a minimum. Note that these script are run in the terminal. The screenshot is of the basis set tool in ECCE, not this piece of software.
    Downloads: 0 This Week
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  • 13
    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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  • 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
    A tool for visualization, classification, and quantification of three-dimensional secondary ion mass spectrometry data.
    Downloads: 0 This Week
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  • 16
    A tool to calculate atoms exposition to a probe in a three dimensional molecule structure.
    Downloads: 0 This Week
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