| Change default structure copy option [message #2052] |
Tue, 19 December 2023 16:36  |
helloWorld22
Messages: 13
Registered: June 2022
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Junior Member |
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Hi,
I have created a plugin that retrieves data including structures from our internal database.
The structures are rendered in DW successfully.
However, when I try to copy all the data from the datatable including structures, the structures are copied as ID, that chemaxon for excel cannot parse.
When i copy 1 structure at a time, I get option to select MolfileV2 or smile or ID.
But when coping the full table that has data as well as structure, by default ID is selected.
Is it possible to change it MolfileV2 or V3 or smiles or Give an option while coping from the datatable?
Thanks
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| Re: Change default structure copy option [message #2054 is a reply to message #2052] |
Tue, 19 December 2023 23:20  |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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Hello,
if a SMILES string is sufficient to serve as an «anchor» for your work after DW, Chemistry -> From Chemical Structure -> Add SMILE Code allows you to assign all entries in the array this descriptor. (It is an action you equally can store in a DW marco file, file extension .dwam). Export then the array via File -> Save Special -> Text File as a plain ASCII text file with one header line and columns separated by tabulators. This will transfer the whole array into the new format.
Though one can alter the sequence of columns in a dwar array by drag-and-drop, the export as text file always starts by the column about the structure / ID as the first one. At level of the text file, this can be changed by a script (e.g., AWK), or a spread sheet (gnumeric, LibreOffice Calc, etc.). The later however can impose some limitations (e.g., 65000 rows maximum in MS Excel) not every time visible.
Regards,
Norwid
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