Visualizing SMARTS
This mainly comes from the REST service provided by the SMARTS plus group at the University of Hamburg:
Imports
from global_chem_extensions import GlobalChemExtensions
cheminformatics = GlobalChemExtensions().cheminformatics()
Visualize the SMILES
molecule = cheminformatics.visualize_smarts(
'[#6]-[#7]1-[#6](-[#6]=[#6]-[#6]-1=[#8])=[#8]'
)
molecule
Algorithm
The code is pretty simple using the base url and passing in the SMARTs string:
self.base_url = "https://smarts.plus/smartsview/download_rest?"
self.url = self.base_url + f"smarts={self.smarts_pattern}"
To run the code:
from global_chem_extensions import GlobalChemExtensions
molecule = GlobalChemExtensions.visualize_smarts(
'[#6]-[#7]1-[#6](-[#6]=[#6]-[#6]-1=[#8])=[#8]'
)
molecule
From here we can analyze different parts of the SMARTs string and test different things out.

The breakdown of the string:
Last updated