This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects
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Updated
Nov 22, 2023 - Jupyter Notebook
This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics and drug discovery projects
Add a description, image, and links to the smiles topic page so that developers can more easily learn about it.
To associate your repository with the smiles topic, visit your repo's landing page and select "manage topics."