Show and Tell: Find and highlight the MCS (maximum common substructure) between a set of molecules #5751
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bertiewooster
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Show and tell
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Thanks for sharing that @bertiewooster ! |
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Hi, I made a utility function that visually displays the maximum common substructure between a set of molecules using RDKit. You give it the SMILES of a set of molecules, and It finds the MCS as SMARTS, displays the MCS as a molecule, and displays the molecules with the MCS highlighted, aligning the MCS by default:
SmilesMCStoGridImage({"NC1OC1": "amine", "C1OC1[N+](=O)[O-]": "nitro"})
produces
Code is available in that blog post and accompanying Jupyter notebook.
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