Re: Saving 2D-structure with labels [message #1663 is a reply to message #1657] |
Thu, 30 June 2022 20:03 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) ![Go to next message Go to previous message](/forum/theme/myThemeWithHFCSS/images/down.png) |
nbehrnd
Messages: 211 Registered: June 2019
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Senior Member |
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Dear Vijay,
congratulations to your publication.
Note, table 1 includes some examples of «counting patterns» which indeed exceed DW's set of pre-set statistics (e.g., counting small saturated carbon-only cycles) available via chemistry -> from chemical structure -> calculate properties. However, the development version of DW offers an additional functionality via chemistry -> from chemical structure -> add substructure count. Assisted by the program's sketcher, you may define countable pattern matching your needs like «excluding S of sulfone, the eighth atom should be an aromatic carbon atom»
![/forum/index.php?t=getfile&id=572&private=0](/forum/index.php?t=getfile&id=572&private=0)
By selection (lasso) and double click, the properties of the atoms in question may be specified further. The documentation calls this «substructure count»,[1] just prior to the section header «The Structure Filter».
With best regards,
Norwid
[1] https://openmolecules.org/help/chemistry.html#StructureFilte r
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