Published February 19, 2026
| Version v0.2
Software
Open
github.com/iwc-workflows/qcxms-sdf/main
Description
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.
Files
github.com-iwc-workflows-qcxms-sdf-main_v0.2.zip
Files
(2.9 kB)
| Name | Size | Download all |
|---|---|---|
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md5:7aeddcf017823abfa5ddd94891a65c7f
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2.9 kB | Preview Download |
Additional details
Related works
- Is identical to
- https://dockstore.org/aliases/workflow-versions/10.5281-zenodo.18703853 (URL)
- https://dockstore.org/workflows/github.com/iwc-workflows/qcxms-sdf/main:v0.2 (URL)
- https://dockstore.org/api/ga4gh/trs/v2/tools/%23workflow%2Fgithub.com%2Fiwc-workflows%2Fqcxms-sdf%2Fmain/versions/v0.2/PLAIN-gxformat2/descriptor/QCxMS-Spectra-Prediction-from-SDF.ga (URL)