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[WIP] Addition of MDAnalysis RDKit converter #87

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[WIP] Addition of MDAnalysis RDKit converter #87

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Commits on Jun 8, 2024

  1. Update rdkit_figure_generation.py 

    Applied RDKit Converter function to obtain rdkit mol file for figure
    @talagayev
    talagayev authored Jun 8, 2024
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  2. Update rdkit_figure_generation.py 

    smiles removed, due to not using them here
    @talagayev
    talagayev authored Jun 8, 2024
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  3. Update openmmdlanalysis.py 

    removed smiles from generate_ligand_image
    @talagayev
    talagayev authored Jun 8, 2024
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  4. Update openmmdlanalysis.py 

    Adjusted the Binding Mode Figures to use RDKit Converter
    @talagayev
    talagayev authored Jun 8, 2024
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  5. Update openmmdlanalysis.py 

    removed convert_to_smiles since it is not needed
    @talagayev
    talagayev authored Jun 8, 2024
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  6. Update preprocessing.py 

    removed convert_to_smiles
    @talagayev
    talagayev authored Jun 8, 2024
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  7. Update openmmdlanalysis.py 

    adjusted name in extracting and saving ligand as sdf
    @talagayev
    talagayev authored Jun 8, 2024
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  8. Update preprocessing.py 

    Applied MDAnalysis RDKit Converter for SDF Generation
    @talagayev
    talagayev authored Jun 8, 2024
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