openmolecules.org Forum: Functionality » Find & Replace or alternative for stereoisomers

Home » DataWarrior » Functionality » Find & Replace or alternative for stereoisomers

Show: Today's Messages :: Polls :: Message Navigator

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

Tue, 30 August 2022 21:29

thomas
Messages: 731
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>

Report message to a moderator

[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

Previous Topic:	Assign cluster name based on cluster size
Next Topic:	Macro for evolutionary library (EL) in Datwarrior (DW)

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Mon Jul 07 02:56:26 CEST 2025

Total time taken to generate the page: 0.05911 seconds