| Re: Row wise chemical reaction [message #724 is a reply to message #718] |
Tue, 17 December 2019 11:22   |
nbehrnd
Messages: 234
Registered: June 2019
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Senior Member |
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Hello Patrick,
I understand your aim is to bring line wise structures deposit in independent columns into a cell in common.
If so, 1) convert the structures you already have in the .dwar file as SMILES. You find this function along chemistry -> from chemical structure -> Add SMILES code, to be applied for each column of structures. 2) To concatenate the SMILES, reach for Data -> Add Calculate Values. In the new sub-menu, you define a string addition, of the SMILES, as shown below:
After confirmation by «ok», DataWarrior creates a new column with the result. You then 3) convert the concatenated SMILES string into a sketch with Chemistry -> Add Structures From Name. This equally creates a niew column, with both molecules represented in one cell:
Norwid
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