Showing 10 open source projects for "chemistry data"

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  • 1
    The Chemistry Development Kit
    The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io
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    Downloads: 56 This Week
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  • 2
    FairChem

    FairChem

    FAIR Chemistry's library of machine learning methods for chemistry

    FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. ...
    Downloads: 7 This Week
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  • 3
    AuroreNR
    Software developed for the analysis of Neutron Reflectivity data.
    Downloads: 0 This Week
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  • 4
    Pythonidae

    Pythonidae

    Curated decibans of scientific programming resources in Python

    ...The project emphasizes open contribution, allowing the community to continuously expand and refine the index. By gathering these resources in one place, Pythonidae acts as a central hub for scientific and data-driven programming with Python.
    Downloads: 0 This Week
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  • 5
    Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
    Downloads: 0 This Week
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  • 6
    chemfiles

    chemfiles

    Modern library for chemistry file reading and writing

    Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with all the supported formats; - simple: the interface is easy to use and extensively documented. ...
    Downloads: 0 This Week
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  • 7
    An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).
    Downloads: 13 This Week
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  • 8
    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: 5 This Week
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  • 9
    JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
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    Downloads: 63 This Week
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  • 10
    This project has moved. Please follow the WWW link below.
    Downloads: 0 This Week
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