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  • rdfreader Public

    Forked from ChemAILtd/rdfreader

    Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and reads additional data fields (including solvents/catalysts/agents).

    Python MIT License Updated May 28, 2025

  • ChemSPX Public

    Chemical Space Explorer

    Jupyter Notebook Updated May 21, 2025

  • CarloScope Public

    C++ Updated Dec 28, 2024

  • dmf_hydrolysis Public

    Data and machine learning models for publication - "Computation-Guided Exploration of The Reaction Parameter Space of N,N-Dimethylformamide Hydrolysis"

    Jupyter Notebook MIT License Updated Nov 16, 2024

  • RASPAOUT Public

    Modules to process data from RASPA simulations: RDF .dat converter to .csv and program to collect isotherm data to .csv file.

    Python 1 Updated Apr 21, 2022

  • CP2KCIF Public

    CP2K input/restart file converter to cif

    Python Updated Apr 21, 2022