Small change analogs: Revision history

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11 December 2024

6 December 2024

  • curprev 21:5721:57, 6 December 2024Omailhot talk contribs 785 bytes +130 No edit summary
  • curprev 21:5521:55, 6 December 2024Omailhot talk contribs 655 bytes +655 Created page with "'''Step 0: source my environment''' All I'm developing is part of a single Python package called bksltk (BKS-lab Toolkit). So just source my Python environment on gimel2 (or other gimelX which has Python3) and you'll have access to everything: source /nfs/home/omailhot/pyenv_source.sh Then, you can use the get_all_analogs_smiles_set() method from the toolkit, which will return all smiles of small change analogs, starting from a single smiles string: from bksltk.an..."