Use SMILES to calculate molecular descriptors
Upload file (Formats: *.smi, *.sdf)
500 molecules at one time.
works on 3D structure only. Here, we provide two methods. Users can upload the
'*.sdf'file with 3D structures, or upload the
'*.smi'file and choose one forcefield to optimize them. (a quick local optimization from Pybel is carried out with 500 steps and the chosen forcefield.) .
Visits since Mar 3, 2015
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