Browse free open source Python Chemistry Software and projects below. Use the toggles on the left to filter open source Python Chemistry Software by OS, license, language, programming language, and project status.

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  • 1
    The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to the open mzML/mzXML formats.
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    Downloads: 37 This Week
    Last Update:
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  • 2
    GNNePCSAFT

    GNNePCSAFT

    Smart Thermodynamic Modeling with Graph Neural Networks

    Our project harnesses the power of Graph Neural Network (GNN) to estimate pure-component parameters of the state-of-the-art Equation of State, PC-SAFT. We aim to empower users to leverage this robust equation without the need for prior experimental data, revolutionizing the calculation of thermodynamic properties and enhancing process simulations. FeOS is used for the PC-SAFT calculations. The estimated parameters can be used in DWSIM and Aspen HYSYS process simulators.
    Downloads: 2 This Week
    Last Update:
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  • 3

    WebChemViewer

    A simple program for sharing molecular structures with associated data

    Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. The output can also be easily incorporated into existing web pages. WebChem Viewer is released under the FreeBSD license. It was created by Jacob Durrant, a post-doc in the lab of Rommie E. Amaro.
    Downloads: 0 This Week
    Last Update:
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  • 4

    f90lafg

    Diffraction related calculations in Fortran 2003

    full snapshots of CRYSFML code and parts of SXTALSOFT code
    Downloads: 0 This Week
    Last Update:
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    eProcurement Software

    Enterprises and companies seeking a solution to manage all their procurement operations and processes

    eBuyerAssist by Eyvo is a cloud-based procurement solution designed for businesses of all sizes and industries. Fully modular and scalable, it streamlines the entire procurement lifecycle—from requisition to fulfillment. The platform includes powerful tools for strategic sourcing, supplier management, warehouse operations, and contract oversight. Additional modules cover purchase orders, approval workflows, inventory and asset management, customer orders, budget control, cost accounting, invoice matching, vendor credit checks, and risk analysis. eBuyerAssist centralizes all procurement functions into a single, easy-to-use system—improving visibility, control, and efficiency across your organization. Whether you're aiming to reduce costs, enhance compliance, or align procurement with broader business goals, eBuyerAssist helps you get there faster, smarter, and with measurable results.
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  • 5
    Goldify is a set of tools that allow automated addition of links into electronic documents. Its main purpose is to allow such addition of links into documents that wish to link to the IUPAC GoldBook (http://goldbook.iupac.org).
    Downloads: 0 This Week
    Last Update:
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