Hi,
I am having trouble with the OpenBabel node. When I read in a csv file with smiles and strip the salts using -r in the optional parameters it writes out the new smiles with the row id attached to the end of the string.
Example
Input :
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Hi,
I am having trouble with the OpenBabel node. When I read in a csv file with smiles and strip the salts using -r in the optional parameters it writes out the new smiles with the row id attached to the end of the string.
Example
Input :
|
Hello Carl,
sorry for the late reply. Unfortunately I am not able to reproduce this problem.
When using the OpenBabel node as you described (from smi to smi, optional paramter "-r") I get "NCc1ncc(c(c1)C)Br".
Can you provide a workflow with a small example file where this problem occurs?
Best,
Ferry