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User provided MetFrag parameter file #6

Open moysesj opened 1 year ago

moysesj commented 1 year ago

Hi! I have some questions. The MetFrag parameter file can be used to filter candidates?

In MetFrag web I can filter candidates by inclusion or exclusion of substructures. Is it possible to include this filter in NAP? Maybe through this MetFrag parameter file? Are there any tutorial about it? Captura de tela 2023-08-31 192835

rsilvabioinfo commented 1 year ago

Hi,

here is the description of parameter file https://ipb-halle.github.io/MetFrag/projects/metfragcl/

We never have tested filter by substructure. One option is trying our new tool, if you have familiarity with programming https://github.com/computational-chemical-biology/ChemWalker

Other option is to create your own database with substructures and suppress the parent mass filter checking the option "Skip parent mass selection" More here https://ccms-ucsd.github.io/GNPSDocumentation/nap/

Please, post your question here https://groups.google.com/forum/#!forum/molecular_networking_bug_reports

Cheers, Ricardo

Em qui., 31 de ago. de 2023 às 20:30, moysesj @.***> escreveu:

Hi! I have some questions. The MetFrag parameter file can be used to filter candidates?

In MetFrag web I can filter candidates by inclusion or exclusion of substructures. Is it possible to include this filter in NAP? Maybe through this MetFrag parameter file? Are there any tutorial about it?

— Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you are subscribed to this thread.Message ID: @.***>

moysesj commented 1 year ago

Thank's.