Home » DataWarrior » Functionality » How to perform general R group searches in DW (Substructure searches)
| How to perform general R group searches in DW [message #1458] |
Tue, 28 December 2021 15:49  |
Jo W
Messages: 34
Registered: July 2021
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In the Chemical Editor Concepts section of the online manual, the instructions state to use "?" when using specify an unusual/custom atom label, a specific isotop, an abnormal valence and/or a radical state. when drawing a structure in the strcture editor.
However, when I type"R" to specify any group / atom and then do a substructure search in the dataset or via chembl, no structures are returned. So this is obviously the wrong command/label.
I have searched the manual and the forums but can't find the answer.
So for example, if you wanted to search for a series of alkane alcohols in a dataset. How do you create:
R-CH2OH as opposed to tediously searching for CH3CH2OH, CH3CH2CH2OH
Also how do you search using two different R groups at the same time within the molecule?
e.g., R1-CH2O-R2
Many thanks
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