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Re: Change default structure copy option [message #2063 is a reply to message #2054]

Sun, 31 December 2023 14:47

thomas
Messages: 742
Registered: June 2014

Senior Member

Hello

if your plugin creates two columns, which both receive the same SMILES, but are defined with different types (COLUMN_TYPE_STRUCTURE_FROM_SMILES and COLUMN_TYPE_ALPHANUMERICAL), then your DataWarrior table will contain one column with visible chemical structures and another with your original SMILES codes. When copying parts of the table you might include the SMILES column, but not the one with chemical structures, ChemAxon should happily parse...

The advantage will be that you don't convert from Smiles to IDCode and back to SMILES, which always poses the danger to change the structure, because of different aromaticity and stereo chemistry concepts...

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[Message index]

		Change default structure copy option By: helloWorld22 on Tue, 19 December 2023 16:36
		Re: Change default structure copy option By: nbehrnd on Tue, 19 December 2023 23:20
		Re: Change default structure copy option By: thomas on Sun, 31 December 2023 14:47
		Re: Change default structure copy option By: helloWorld22 on Thu, 11 January 2024 10:06

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