Combinatorial analogs: Revision history

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3 December 2024

26 November 2024

  • curprev 19:4519:45, 26 November 2024‎ Omailhot talk contribs‎ 1,137 bytes +1,137‎ Created page with "Here's an example of how to generate combinatorial analogs from the same parent. Make sure to source my environment first: source /nfs/home/omailhot/pyenv_source.sh Then, you will want to create a .png file of your parent with standard numbering on it. We'll use etomidate in this example: from bksltk.analogs import write_numbered_parent_png, make_analogs_combinations eto_smiles = 'CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2' write_numbered_parent_png(eto_smiles, 'test_p..."
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