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NREL / m2p

BSD 3-Clause "New" or "Revised" License
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Polymerization Points using Package #9

Closed poojakedia closed 1 year ago

poojakedia commented 2 years ago

Hi, I was wondering if your package can be used to find the polymerization points on the smiles strings represented by *. I am aware that the package returns the polymer SMILES to the degree of polymerization specified but for my purposes I need to have values with the polymerization points of the SMILES.

wilsoa6 commented 2 years ago

In the PolyMarker there are dictionaries which have smarts strings for function groups (polymaker().smiles_templates) and for the smarts reactions (polymaker().reactions). I dont think this is exactly what you are looking for, but you can probably create templates based on the smarts strings.