Entering edit mode
2.9 years ago
Agnese
•
0
Hi,
I'm trying to superimpose 4 different ligand, they are the same molecule except for the terminal part. I obtained that from ChemDraw, and Chimera cannot match them. So to do the superimposition I'd like to use the command obfit by open babel, but it needs the SMART format of the pattern to superimpose the molecules, and I only have the SMILE version of the pattern.
How can I write this molecule written in SMILE in SMART?
part of the molecule that represent the pattern in SMILE: O=C(O)/C(CC1=CC=CC=C1N+=O)=N/NC2=NC=CS2