Hello all,

I am looking for a python package or open source (python friendly/webserver) utility which can generate NMR chemical shifts from structure files such as SMILES or mol inputs. I have seen packages which can simulate the spectra themselves, given the chemical shift information - but that is not the goal here. Additionally, I do not need high accuracy results - just a ballpark estimate (+/- 0.2 ppm).

Target Objective: Simulate 1H or 13C (or both) chemical shifts, given the compound's structure - but IT MUST be amenable to automation (so ACD will not work). A perfect outcome would be if the assignments could be referenced or retrieved instead of simply providing a list of shifts. (I.E. Position 4 = (1.12,28.4))

Some simulation packages only simulate a single spin system, this is fine and suggestions are welcome!