On Fri, Feb 12, 2016 at 6:49 AM, Dziamski, Olgierd <
olgierd.dziam...@psychogenics.com> wrote:
> 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
>
No. The OpenBabel converters work on a single OBMol object.
You could easily write a function or class of your own that would take a
string with multiple SMILES, break it into individual strings, and convert
each one, then return an array or vector of the OBMol objects.
Craig
> All the best,
>
> Olgierd Dziamski
>
>
>
>
>
> <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
>
>
>
> www.psychogenics.com
>
>
>
> PsychoGenics Inc. · 765 Old Saw Mill River Road · Tarrytown, NY 10591 ·
> USA
>
> Tel: (914) 406 8000 · Fax: (914) 593 0645
>
>
>
> This e-mail message is confidential and for use of the intended
> recipient(s) only. Unauthorized use or treatment of all or part of this
> message is strictly prohibited. Unintended recipients: please notify the
> sender and delete the original message, any attachments and any copies from
> your computer and back-up system immediately. Thank you.
>
>
>
>
>
>
> ------------------------------------------------------------------------------
> Site24x7 APM Insight: Get Deep Visibility into Application Performance
> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
> Monitor end-to-end web transactions and take corrective actions now
> Troubleshoot faster and improve end-user experience. Signup Now!
> http://pubads.g.doubleclick.net/gampad/clk?id=272487151&iu=/4140
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
--
---------------------------------
Craig A. James
Chief Technology Officer
eMolecules, Inc.
---------------------------------
------------------------------------------------------------------------------
Site24x7 APM Insight: Get Deep Visibility into Application Performance
APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
Monitor end-to-end web transactions and take corrective actions now
Troubleshoot faster and improve end-user experience. Signup Now!
http://pubads.g.doubleclick.net/gampad/clk?id=272487151&iu=/4140
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
