Is there a commonly used API or a downloadable database for converting between SMILES and InchiKeys and or querying summary chemical properties? I'm familiar with uniprot for protein ID conversions but don't have much experience with chemical identifiers. This seems like a necessary first step since the DTC data doesn't have a SMILES column but the round one template does and because the InchiKey ids don't have any human readable structural information.
Created by Jeremy Jacobsen jjacob_cub Thank you Anna! I'll check them out. Hi,
I would recommend the following ID conversion tools:
https://pubchem.ncbi.nlm.nih.gov/idexchange/idexchange.cgi
https://www.ebi.ac.uk/unichem/
There are various software packages that will allow you to extract molecular fingerprints of chemical compounds. Have a look, e.g., at this paper for a summary: https://www.ncbi.nlm.nih.gov/pubmed/25132639
I hope this helps!