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Re: Find & Replace or alternative for stereoisomers [message #1718 is a reply to message #1714]

Tue, 30 August 2022 21:29

thomas
Messages: 715
Registered: June 2014

Senior Member

Hi Paul,

this is an unusual request, which you cannot do in DataWarrior directly. However, based on your idea to do text replacements in SMILES, you could run the following macro (copy the macro text below and select 'Macro->Paste Macro' in you open DataWarrior window. The run the macro with 'Macro->Run Macro->Invert Stereo Centers):

<macro name="Invert Stereo Centers">
<task name="addSmilesCodes">
structureColumn=Structure
</task>
<task name="findAndReplace">
isStructure=false
column=Smiles
what=@@
with=##
</task>
<task name="findAndReplace">
isStructure=false
column=Smiles
what=@
with=@@
</task>
<task name="findAndReplace">
isStructure=false
column=Smiles
what=##
with=@
</task>
<task name="addStructuresFromName">
useServer=false
column=Smiles
isSmarts=false
</task>
</macro>

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[Message index]

		Find & Replace or alternative for stereoisomers By: Paul on Mon, 29 August 2022 19:55
		Re: Find & Replace or alternative for stereoisomers By: thomas on Tue, 30 August 2022 21:29
		Re: Find & Replace or alternative for stereoisomers By: Paul on Wed, 31 August 2022 18:36

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