How to convert a library of linear precursors into a library of macrocycles?
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Andrew Orry
Jun 26, 2019, 12:41:33 AM6/26/19
to MolSoft ICM Knowledge Base
Q
How to convert a library of linear precursors into a library of macrocycles?
A.
Sketch the reaction in the molecule editor with a special bond (dotted) which means
anything between R1-R2
- The bond can be added using 'Distance Bond' tool in the editor.
- Save the reaction to a chemical table
- The bond can be added using 'Distance Bond' tool in the editor.
- Save the reaction to a chemical table
- Read in your precursors sdf file
- Then you can just apply this reaction (Right Click on the reaction and select Apply Reaction)
to your data.
- A new chemical table will be made containing the macrocycles.
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