Small change analogs

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Revision as of 21:55, 6 December 2024 by Omailhot (talk | contribs) (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...")
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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.analogs import get_all_analogs_smiles_set
all_analogs_smiles = get_all_analogs_smiles_set('YOUR_SMILES')

If you want to do multiple smiles, just call the function for each one :-)