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Tagged with smiles molecular-modeling
2 questions
2
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How to parse GDB SMI file?
Reymond Research Group from Bern University has created [GDB-17][1], a compendium of molecules in SMILES format. The file is in smi format, how do I parse the molecular structure in xyz from this?
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7
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Rdkit: How can I get a weighted adjacency matrix where the weights are bond lengths, from the SMILES of my molecule?
Given the SMILES of my molecule, how can I get a weighted adjacency matrix where the weights are the bond lengths, using the Rdkit package and Python?
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