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Re: running a DW macro in batch [message #2044 is a reply to message #2039]

Wed, 06 December 2023 17:31

thomas
Messages: 747
Registered: June 2014

Senior Member

Hi SM2020,

It seems that your macro has some syntax errors, e.g. '<task>' are task end tags and should always look be '</task>'. The second line should end with '>'.

A working macro should be the following:

<macro name="batch-conformers">
<task name="repeatNextTasks">
dir=#ask#
filetype=datawarrior
all=true
</task>
<task name="openFile">
fileName=$FILENAME
</task>
<task name="generateConformers">
neutralize=false
fileName=$FILENAME_conf.sdf
torsionSource=crystallDB
largestFragment=true
stereoIsomerLimit=16
minimize=mmff94+
algorithm=lowEnergyRandom
maxConformers=16
structureColumn=Structure
fileType=sdf2
</task>
<task name="closeWindow">
saveChanges=no
</task>
</macro>

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[Message index]

		running a DW macro in batch By: SM2020 on Thu, 30 November 2023 16:36
		Re: running a DW macro in batch By: thomas on Wed, 06 December 2023 17:31
		Re: running a DW macro in batch By: SM2020 on Thu, 28 December 2023 13:27
		Re: running a DW macro in batch By: SM2020 on Tue, 18 November 2025 15:40

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