Hi Forum members,
I am the software developer at Psychogenics Inc. We are using Open Babel for
our drug discovery research and C# library to call the Open Babel API. In order
to convert smiles to the canonical one we create an OBMol object, then we use
OBConversion object to run ReadString(OBMol object, <smiles>).
Is it possible to pass more than one smiles (molecules) at the input string?
Something like:
CCCC[C@H](N[S](=O)(=O)C1=CC=C(C=C1)C2=CC=C(OC(F)(F)F)C=C2)C(O)=O ID100
CSC1=CC=C(C=C1)C2=CC=C(C=C2)[S](=O)(=O)N[C@@H](CC(C)C)C(O)=O
ID200
NC(=O)NC[C@H](N[S](=O)(=O)C1=CC=C(C=C1)C2=CC=C(OC(F)(F)F)C=C2)C(O)=O
ID300 CCSCC[C@H](N[S](=O)(=O)C1=CC=C(C=C1)C2=CC=C(SC)C=C2)C(O)=O
ID400
All the best,
Olgierd Dziamski
[cid:image003.png@01D1657A.9A9497E0]<http://www.psychogenics.com/>
Redefining Drug Discovery Through Innovation
Olgierd R. Dziamski, PhD
Tel: (914) 406-8022
Sr. Software Developer
Fax: (914) 406-8090
olgierd.dziam...@psychogenics.com<mailto:olgierd.dziam...@psychogenics.com>
www.psychogenics.com<file:///\\plato\USERS\REpstein\Email\Email%20Signatures\www.psychogenics.com>
PsychoGenics Inc. * 765 Old Saw Mill River Road * Tarrytown, NY 10591 * USA
Tel: (914) 406 8000 * Fax: (914) 593 0645
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