How to perform general R group searches in DW [message #1458] |
Tue, 28 December 2021 15:49 ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
Jo W
Messages: 34 Registered: July 2021
|
Member |
|
|
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
|
|
|
Re: How to perform general R group searches in DW [message #1463 is a reply to message #1458] |
Tue, 11 January 2022 07:06 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
nbehrnd
Messages: 215 Registered: June 2019
|
Senior Member |
|
|
Dear JonW,
at least the nightly-builds version of DW contains a function to define a substructure query. Follow Chemistry -> From Chemical Structure -> Add Substructure Count to open a new instance of the sketcher, and decide in favour/against the criterion of overlapping substructure matches. In the matrix view, you obtain a new column with the number of occurrences of the pattern; at the right hand side, there will be a new slide ruler to filter the display. By substructure, one may define queries permitting more than one atom type on one site, too:
![/forum/index.php?t=getfile&id=488&private=0](/forum/index.php?t=getfile&id=488&private=0)
Norwid
-
Attachment: 01.png
(Size: 53.10KB, Downloaded 204 times)
-
Attachment: 02.png
(Size: 31.65KB, Downloaded 202 times)
-
Attachment: 03.png
(Size: 25.74KB, Downloaded 195 times)
-
Attachment: 04.png
(Size: 31.28KB, Downloaded 686 times)
|
|
|
|
Re: How to perform general R group searches in DW [message #1546 is a reply to message #1467] |
Thu, 17 March 2022 22:17 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
Jo W
Messages: 34 Registered: July 2021
|
Member |
|
|
Thanks Thomas and Norwid
Many thanks for your comments and suggestions.
I didnt respond straight away because, to be honest, I didn't fully understand your answers!
Having now come back to this from time to time over the past few months its been interesting to try out those approaches, but I believe they still don't quite address what I want to do. If you or anyone else has further suggestions, please do post them here or PM me directly. When is the next version of DW going to be available and is there any new instruction videos coming out?
|
|
|
|