SMILES to structure--trying to learn how to do this myself

User d10eefceeb

21-03-2016 20:12:19

I am working on high-throughput screening of molecules, and we are dealing with a set of 6000 molecules where the data contains only the SMILES identification and no other description. It would be useful if I had ways of processing this data myself (so that I could organize it according to functional group, for example), but no one in my group is aware of a 1 to 1 way of interpreting SMILES strings. It seems that such a 1 to 1 interpretation must exist, though, since we can simply paste the string into chemicalize.org and it produces a picture. Although it's very helpful to use chemicalize, it will be hard to paste strings in for 6000 structures.


Is there a way that I can learn to interpret SMILES strings myself?


Thanks in advance for any information.