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NREL / polyID

https://polyid.nrel.gov
BSD 3-Clause "New" or "Revised" License
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Prediction #3

Open gaussiangit opened 6 months ago

gaussiangit commented 6 months ago

1.Prediction works with dataframe. How can I get predict given only SMILES string ? Can you please share example code for it ?

  1. Is it possible to predict both mechanism and property ?
jlaw9 commented 3 months ago

Hi @gaussiangit, apologies for the delay, I didn't have notifications setup.

Currently the code is only setup to make predictions using a dataframe. If you only have a single SMILES string, you could either make a dataframe with just one row, or just use the webtool: https://polyid.nrel.gov

The mechanism of polymerization is given as input to m2p which performs the in silico polymerization. You can either specify it, or just use "all", in which case it will test all mechanisms and use whichever works. The corresponding mechanism will be in the output dataframe