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Improves #75. Changes Made:

  • Implementation of MDKit Converter in Ligand Numbering Figure.
  • Implementation of MDKit Converter in Binding Mode Figures.
  • Removal of convert_ligand_to_smiles due to usage of MDKit Converter .
  • Change of extract_and_save_ligand_as_sdf to use MDKit Converter instead.

talagayev added 8 commits June 8, 2024 19:59
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
@talagayev talagayev linked an issue Jun 8, 2024 that may be closed by this pull request
@talagayev talagayev changed the base branch from Development_branch to version_1.01 April 10, 2025 16:21
@talagayev talagayev changed the base branch from version_1.01 to Development_branch April 10, 2025 16:30
@talagayev talagayev changed the base branch from Development_branch to version_1.01 April 10, 2025 16:30
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[WIP] Addition of MDAnalysis RDKit converter

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