Open Source Python Chemistry Software
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Python Chemistry Software
View 109 business solutionsBrowse 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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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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GNNPCSAFT Web App
Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT Web App is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. - CPU-compatible desktop build The standard desktop release requires AVX2. For older CPUs, the runtime-compatible variant can be found with the suffix "-rtcompat-". -
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GNNPCSAFT Chat
Chatbot with GNNPCSAFT
The GNNPCSAFT Chat is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, you can chat with LLM models (Gemini or Ollama) with GNNPCSAFT tools, allowing you to ask questions about the PC-SAFT parameters of various compounds, predict thermodynamic properties, and get insights into the GNNPCSAFT's performance. - CPU-compatible desktop build The standard desktop release requires AVX2. For older CPUs, the runtime-compatible variant can be found with the suffix "-rtcompat-". -
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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. -
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f90lafg
Diffraction related calculations in Fortran 2003
full snapshots of CRYSFML code and parts of SXTALSOFT code -
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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).
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