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    55 repositories

    • molnca

      Public
      Python
      •
      MIT License
      •1•6•0•0•Updated Mar 17, 2026Mar 17, 2026

    • chemputation

      Public
      Wolfram Language
      •0•2•0•0•Updated Mar 16, 2026Mar 16, 2026

    • acra

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•8•0•0•Updated Mar 12, 2026Mar 12, 2026

    • molecular_spaces

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•0•0•Updated Jan 29, 2026Jan 29, 2026

    • assemblycpp-v5

      Public
      AssemblyCpp v5
      C++
      •
      Other
      •4•6•2•1•Updated Jan 13, 2026Jan 13, 2026

    • polymorph

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Jan 8, 2026Jan 8, 2026

    • spectroscopic_similarity

      Public
      Source code associated with the publication "Utilizing Similarity Measures to Map Chemical Reactivity"
      Jupyter Notebook
      •
      GNU Affero General Public License v3.0
      •0•2•0•0•Updated Nov 3, 2025Nov 3, 2025

    • echempu

      Public
      Code associated with the Electrochemical Processing Unit
      Jupyter Notebook
      •0•1•0•0•Updated Jul 18, 2025Jul 18, 2025

    • electrondensity2

      Public
      Python
      •
      Other
      •2•13•0•0•Updated Oct 2, 2024Oct 2, 2024

    • assembly_go

      Public
      Go
      •
      GNU Affero General Public License v3.0
      •3•5•0•0•Updated Apr 29, 2024Apr 29, 2024

    • molecular_complexity

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •0•9•0•0•Updated Apr 18, 2024Apr 18, 2024

    • RecursiveMA

      Public
      Python
      •
      Apache License 2.0
      •0•3•0•0•Updated Apr 18, 2024Apr 18, 2024

    • BZComputation

      Public
      Repository for the BZ2 platforms
      Mathematica
      •
      MIT License
      •1•6•0•0•Updated Feb 28, 2024Feb 28, 2024

    • InorganicClusterDiscovery

      Public
      Software accompanying the publication "A Modular Programmable Inorganic Cluster Discovery Robot for the Discovery adn Synthesis of Polyoxometallates"
      Python
      •2•8•0•0•Updated Jan 8, 2024Jan 8, 2024

    • mzmlripper

      Public
      MzML to JSON converter
      Python
      •
      MIT License
      •2•3•0•0•Updated Dec 1, 2023Dec 1, 2023

    • assemblyphysics

      Public
      Mathematica
      •8•55•1•0•Updated Sep 13, 2023Sep 13, 2023

    • summitserver

      Public
      Python
      •
      Other
      •0•1•0•0•Updated Aug 17, 2023Aug 17, 2023

    • chemputeroptimizer

      Public
      Python
      •
      Other
      •1•3•0•0•Updated Aug 17, 2023Aug 17, 2023

    • analyticallabware

      Public
      Python
      •
      Other
      •1•6•0•0•Updated Aug 17, 2023Aug 17, 2023

    • RD-DDA

      Public
      Mathematica
      •
      MIT License
      •2•7•0•0•Updated Aug 10, 2023Aug 10, 2023

    • Arduino-CommandTools

      Public
      A collection of arduino libraries to easily communicate, control, and get stuff done with Arduino boards
      C++
      •12•6•0•0•Updated Jul 28, 2023Jul 28, 2023

    • commanduino

      Public
      Tools to control Arduino boards seamlessly from Python
      Python
      •
      GNU General Public License v3.0
      •17•18•0•0•Updated Jul 28, 2023Jul 28, 2023

    • HybridComputation

      Public
      Mathematica
      •1•1•0•0•Updated Jun 12, 2023Jun 12, 2023

    • chem_oracle

      Public
      Python
      •0•3•0•0•Updated Apr 3, 2023Apr 3, 2023

    • DigitalCoordinationChemistry

      Public
      Code and associated data relating to Kowalski, MacGregor, Long, Bell, and Cronin, "Automated Library Generation and Serendipity Quantification enables Diverse D…
      chemistrysynthesisbayesian-optimization
      chemistrysynthesisbayesian-optimizationnovelty-searchguassian-processesnmf-matrix-factorizationlibrary-generation
      Jupyter Notebook
      •0•2•0•0•Updated Dec 1, 2022Dec 1, 2022

    • NanoDiscovery

      Public
      Mathematica
      •
      Other
      •2•7•0•0•Updated Oct 11, 2022Oct 11, 2022

    • ChemputerSoftware

      Public
      Software for running the Chemputer in association with the supporting publication in Science
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •23•105•4•0•Updated Jul 28, 2022Jul 28, 2022

    • easy-scpi

      Public
      A library to control SCPI instruments
      Python
      •
      GNU General Public License v3.0
      •23•1•0•0•Updated Nov 12, 2021Nov 12, 2021

    • oligoss

      Public
      Oligomer-Soup-Sequencing (OLIGOSS). Tool for de novo sequencing of oligomer mixtures analysed via LC-MS/MS
      Python
      •
      GNU Affero General Public License v3.0
      •2•3•0•0•Updated Oct 27, 2021Oct 27, 2021

    • Rx1st

      Public
      Reactivity first chemical space exploration
      Jupyter Notebook
      •
      MIT License
      •0•3•1•0•Updated Oct 22, 2021Oct 22, 2021
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