R-group decomposer limitations?

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1

Hi,

I'm trying to perform R-group decomposition for a set of 214 compounds containing this scaffold (ie substructure matcher -> decomposer). For the whole set of data (214 compounds) I get the error:

decomposition error: Index: 50, Size: 50
decomposition error: Index: 1, Size: 1
decomposition error: Index: 1, Size: 1

and an empty table is returned. When I decrease number of molecules to - let say 20-70 - it works fine, however some warning messages are generated:

WARN      R-Group Decomposer     decomposition error: Index: 50, Size: 50
decomposition error: Index: 50, Size: 50
decomposition error: Index: 1, Size: 1
decomposition error: Index: 1, Size: 1
decomposition error: Index: 50, Size: 50
decomposition error: Index: 50, Size: 50
decomposition error: Index: 50, Size: 50
decomposition error: Index: 50, Size: 50
decomposition error: Index: 50, Size: 50
decomposition error: Index: 50, Size: 50
5 other warning messages ...

And here is my question - is there any limitation for the number of compounds? Or this is a bug/feature? Any ideas, how to solve this problem?

best wishes,

Filip

2

Dear Filip,

There is no limitation for the number of compounds. It seems, that you found a bug. Could you send us the molecules set to reproduce the error?

With best regards,

Alexander

3

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