qcxms-sdf/main
v0.3 (latest)

v0.3 (latest)

v0.2

v0.1 (earliest)

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Workflow Type: Galaxy

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Workflow to predict EI mass spectra using QCxMS starting from a single SDF file, containing the 3D coordinates of all atoms in the molecule. These files can typically be obtained from PubChem.

SEEK ID: https://workflowhub.eu/workflows/1350?version=3

Inputs

ID	Name	Description	Type
Input SDF File	Input SDF File	An input file containing one or multiple structures with already generated conformers, for example from PubChem.	File

Steps

ID	Name	Description
1	Conversion to XYZ format	toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/3.1.1+galaxy2
2	QCxMS neutral run	toolshed.g2.bx.psu.edu/repos/recetox/qcxms_neutral_run/qcxms_neutral_run/5.2.1+galaxy7
3	QCxMS production run	toolshed.g2.bx.psu.edu/repos/recetox/qcxms_production_run/qcxms_production_run/5.2.1+galaxy5
4	QCxMS get results	toolshed.g2.bx.psu.edu/repos/recetox/qcxms_getres/qcxms_getres/5.2.1+galaxy4

Outputs

ID	Name	Description	Type
fragments	fragments	n/a	File
Predicted Spectra	Predicted Spectra	n/a	File

Version History

v0.3 (latest) Created 4th Mar 2026 at 03:01 by WorkflowHub Bot

Updated to v0.3

Frozen v0.3 0c5c5dc

v0.2 Created 20th Feb 2026 at 03:01 by WorkflowHub Bot

Updated to v0.2

Frozen v0.2 fef4957

v0.1 (earliest) Created 30th Apr 2025 at 03:01 by WorkflowHub Bot

Updated to v0.1

Frozen v0.1 b6505a2

Creators and Submitter

Creator

Helge Hecht

Additional credit

RECETOX

Submitter

WorkflowHub Bot

Tool

Open Babel

License

MIT License (MIT)

Activity

Views: 2434 Downloads: 8418 Runs: 0

Created: 30th Apr 2025 at 03:01

qcxms-sdf/main v0.3 (latest) v0.3 (latest) v0.2 v0.1 (earliest)