| Re: Category Filter logic [message #1999 is a reply to message #1998] |
Mon, 04 September 2023 21:36   |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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Dear Javier,
the program's internal documentation, chapter «working with data» briefly describes `chemsim(descriptor, idcode)` and `chemsim(descriptor1, descriptor2)` as if one could run build a new column of computed (Boolean) values line of `chemsim(PP3DMM2_of_Structure,"gFx@@eJf`@@@")` «check if column PP3DMM2_of_Structure contains the 3D motif of pyridine. I'm not aware if there either is a sketcher/converter to yield the DW's (2D) idcodes other than by access of a .dwar file with a text editor, or if/how e.g., a SMILES/SMARTS string could serve for a (sub) structure search. (Possibly, «descriptor» refers to the ones via Chemistry -> From Chemical Structure -> Calculate Descriptor.) Once identified, an extension to logical .and. and .or. would a next consequent step.
Norwid
[Updated on: Mon, 04 September 2023 21:37] Report message to a moderator |
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