[WIP] Addition of MDAnalysis RDKit converter#87
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talagayev wants to merge 10 commits intowolberlab:openmmdl-1.1.0from
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[WIP] Addition of MDAnalysis RDKit converter#87talagayev wants to merge 10 commits intowolberlab:openmmdl-1.1.0from
talagayev wants to merge 10 commits intowolberlab:openmmdl-1.1.0from
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Applied RDKit Converter function to obtain rdkit mol file for figure
smiles removed, due to not using them here
removed smiles from generate_ligand_image
Adjusted the Binding Mode Figures to use RDKit Converter
removed convert_to_smiles since it is not needed
removed convert_to_smiles
adjusted name in extracting and saving ligand as sdf
Applied MDAnalysis RDKit Converter for SDF Generation
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Improves #75. Changes Made:
convert_ligand_to_smilesdue to usage of MDKit Converter .extract_and_save_ligand_as_sdfto use MDKit Converter instead.