Handling duplicated SMILES with Libinvent #166
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marco-chimfarm
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What exacty is the question? I do not see any of you structures just scaffold SMILES. |
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HI everyone,
I am trying to use Libinvent to propose R-groups to decorate a scaffold and using maize as scoring workflow.
However, the output is puzzling to me:
As you can see, the first few compounds have all the same structure, just with the R-group SMILES having a different attachment point.
Due to this discussion I am not using the Diversity Filter, as I understood that the zero-scoring of the duplicates would be tied to that.
Could you help me figure out what is happening?
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