10. Lessons learned – Use by non-experts
Automation ✔
Interface ✔
(SMILES input/HTML)
Installation ?
(MOPAC, Python, RDKit, oBabel)
Parallel computing/queueing ?
N
N
N
Cl
Cl
O
O
O
Si
N
H
O
~100 geometry optimizations -> 100-200 minutes on 1 core
-> 4-8 minutes on 24 cores
Options
Webserver/dedicated node
Pay-per-use cloud computing