Hello I have a structure with three substituents R1, R2 and R3 R1 is an enumeration of 30+ SMILES R2 and R3 each is an enumeration of <5 SMILES Chemical space = 30 x 5 x 5 = 750+ in-silico compounds
Can anyone share (i.e publish in a citable form) an RDKit code for this permutation? Is there a textbook example illustrating this daily question from the lab in an example, please? I can’t follow https://www.rdkit.org/docs/cppapi/EnumerationStrategyBase_8h_source.html <https://www.rdkit.org/docs/cppapi/EnumerationStrategyBase_8h_source.html> Sorry. Many thanks for getting back. Kindest regards C.
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