Compare SMILES from PDBQT file and SDF File

Question

[bioinformatics.queries]

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.

Answer 1

[bhumm]

Hi, maybe this tool will suit your needs?

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

[bioinformatics.queries]

Thank you so much for your response