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8:54 AM
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Q: converting smi file from zinc to dataframe

metonia marimy project is to get some compounds and small molecules that relate a specifix kinase ensyme from zinc and other databases. i have try several ways to download smiles from zincid or pubchem id in zinc database. none of them worked and now i want to use smi file and i don't know how to open it lik...

bioinformatics chemistry cheminformatics
 
 
5 hours later…
r/comp_chem
r/comp_chem
1:42 PM
Computational Chemistry: Help with Gaussian
posted on April 28, 2024 by /u/Advanced_Passion8585

Hello everyone, I am new to this sub, I have to run a calculation on Gaussian of a molecule which is an intermediate of reaction between phenylalanine and glycine. The basis set suggested to me is used by me is 6-31G++, but I have an older version i.e, Gaussian 09 and a low end pc. I knew the calculation wasn't possible in 6-31G++ so I changed the basis to 6-31G but I still don't think …

 

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