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Has anyone done this using OpenBabel or another tool? Looking for advice. I’ve got nearly 5,000 SMILES (or InChl) I would like to convert from the NIST PFAS Suspect List to create a suspect list in Waters (waters_connect) software. I can only get .sdf files out of PubChem (or PubChem Sketcher) one at a time and Waters won’t read .sdf (only .mol). Any suggestions welcome! NOTE: I’m not sure I can use OpenBabel on my USGS computer, so alternatives might be necessary.
Please feel free to contact me by email at williams.antony@epa.gov and I can walk you through it using a couple of our tools. You can do it using our cheminformatics Modules: https://hcd.rtpnc.epa.gov/#/hazard but it would be best if I walk you through the workflow. You can input the SMILES and convert to an SDF file.
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