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Re: Toggle-off absolute configuration while determining Murcko scaffold [message #615 is a reply to message #608]

Sat, 24 August 2019 01:09

thomas
Messages: 742
Registered: June 2014

Senior Member

Dear Norwid,

to me the current handling is correct: the change from R to S in your sample SMILES is correct, because after the removal of the methylene-nitro group, the stereo-chemistry is correctly retained in the Murcko-scaffold.

index.php?t=getfile&id=88&private=0

If you generate a SMILES from the scaffold, then you may use 'Find and replace' to remove all '@' symbols from them.

Thomas

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		Toggle-off absolute configuration while determining Murcko scaffold By: nbehrnd on Wed, 21 August 2019 14:00
		Re: Toggle-off absolute configuration while determining Murcko scaffold By: thomas on Sat, 24 August 2019 01:09
		Re: Toggle-off absolute configuration while determining Murcko scaffold By: nbehrnd on Sun, 25 August 2019 18:56

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