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Compare SMILES from PDBQT file and SDF File

Hello everyone

I have very basic question. Is there any way to convert the PDBQT SMILES to SDF_SMILES format ? Usually hydrogen and charges are added to the SMILES in the SDF file to convert it into PDBQT file. I am trying to merge two table based on the SMILES pattern as you see in the screenshot.

Thank you so much in advance.

enter image description here

docking molecular
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written by bioinformatics.queries bioinformatics.queries

1 answer

Hi, maybe this tool will suit your needs?

https://cactus.nci.nih.gov/translate/

• 0 views • link
written by bhumm • bhumm

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