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SDF on R analysis
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General discussions about using StarDrop. Please use one of the other forums for more specific issues.
#287
SDF on R analysis
Francois.Lelubre
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graphgraph
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When I export a sdf file from stardrop after a R-group analysis, the R analysis column contain the group number of the R-group. Could I have the SMILE in this column?

Thanks for your help

Francois
 
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#288
Re:SDF on R analysis
ejc
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graphgraph
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Hi Francois,

Thanks for your question. The reason we don't (yet) save the R-groups as SMILES strings is that this format doesn't support the information necessary to indicate how the R-group is connected to the scaffold. This isn't a problem when we display the R-groups because we can easily indicate this important detail. For very simple R-groups it would perhaps be obvious, but for many it would not necessarily be clear without some additional information.

I'm sorry therefore that we can't yet do this for you but we are certainly keen to investigate ways to make this possible. If you can give any feedback describing what you would like to be able to do with the exported R-groups/SD file this will help us to determine the most effective way of achieving this for you.

Ed.
 
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