Entering edit mode
7.9 years ago
Annalischen
▴
10
SMILES as .smi
or .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.
What is
smiles
for 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.