Small change analogs: Difference between revisions
Jump to navigation
Jump to search
(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...") |
No edit summary |
||
| Line 12: | Line 12: | ||
If you want to do multiple smiles, just call the function for each one :-) | If you want to do multiple smiles, just call the function for each one :-) | ||
These are the small changes considered: H->CH3, H->OH, H->F, H->Cl, H->Br, aryl carbon to nitrogen, aromatic nitrogen to carbon. | |||
Revision as of 21:57, 6 December 2024
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 :-)
These are the small changes considered: H->CH3, H->OH, H->F, H->Cl, H->Br, aryl carbon to nitrogen, aromatic nitrogen to carbon.