Altering the structure of a chemical compound

Hemanthkumar · November 2, 2020, 8:48am

Hi,
I wanted to use KNIME in order to change the structure of a compound having a abs(absolute) wedge to a OR1 wedge after it is read from an SDFile and then write it back to the same SDFile. Is the above action possible with the extensions. ?

elsamuel · November 2, 2020, 3:26pm

Hi @Hemanthkumar, welcome to the forum.

You haven’t given a lot of details about what you’re trying to accomplish, but I’d suggest using the Feature Remover node.

Hemanthkumar · November 16, 2020, 3:48pm

Hi @elsamuel
Does Feature Remover node support in the latest version.? If no, in which version does it support ?
To give more information on what I am trying to accomplish, I am trying to change a stereocenter configuration from ABS to OR1.

-hemanth

elsamuel · November 16, 2020, 5:27pm

Yes, Feature Remover is supported in the latest version (4.2.3)

Hemanthkumar · November 20, 2020, 9:29am

Hi @elsamuel,
Thank you for all the information. Found it useful.

-Hemanth

system · May 21, 2021, 9:29pm

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