Entering edit mode
6.4 years ago
Annalischen ▴ 10
.smiles molecule file format.
As there are many molecules I would prefer command line or to write a script.
I also would like to know which option is better?
I have already tried
neutralize in ChemAxom standardize. But it doesn't work.
smilesfor those of us who have not heard of this before?
SMILES is a way to represent chemical molecules using simple typographical/printable characters. It is widely used in chemistry. For example, benzene ring will be written as c1ccccc1. More details here at Daylight page.