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Re: Merge File Issues [message #2173 is a reply to message #2171] Tue, 23 April 2024 19:16 Go to previous messageGo to previous message
amorrison
Messages: 38
Registered: March 2016
Member
Hi Thomas,
Was not sure how to do this as a macro, so apologies but hopefully you can follow what I am doing. I've attached some files for a small set of compounds from ChEMBL.

Step 1 - Export DataWarrior file CDK2_Dwar.dwar to an sdf file (v3000).
Step 2 - Calculate properties in another program (ACD) and export as a SDF file (CDK2_Export_ACD.sdf)
Step 3 - Open CDK2_Export_ACD.sdf in DataWarrior - Say no to the racemate warning
Step 4 - Merge CDK2_Dwar.dwar in to CDK2_Export_ACD.sdf with Compound_ID as merge key and Structure 'replace with new'

All row filters are then lost and only 3 structures are visible, although the row count is 26. As part of this test I (have just) saved the resulting file and have just reopened it and the structures are now visible although all the row filters are still missing.

Apologies for the long winded explanation but hopefully you get the gist of what I am trying to do.

Best wishes,

Angus

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