GitHub - zkhatibi/XYZ_to_SMILES: Quick and handy sets of codes to convert XYZ files to SMILES strings. · GitHub

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XYZ_to_SMILES

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Quick and handy sets of codes to convert XYZ files to SMILES strings.

computational-chemistry coordinates pysmiles smiles

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Name		Name	Last commit message	Last commit date
XYZ_to_SMILES.ipynb		XYZ_to_SMILES.ipynb
ligand_charges.txt		ligand_charges.txt
small_ligands.zip		small_ligands.zip
small_ligands_changed.zip		small_ligands_changed.zip

About

Quick and handy sets of codes to convert XYZ files to SMILES strings.

computational-chemistry coordinates pysmiles smiles

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