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Published April 29, 2025 | Version v0.1
Software Open

github.com/iwc-workflows/qcxms-sdf/main

Authors/Creators

  • 1. Research Centre for Toxic Compounds in the Environment

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_v0.1.zip

Files (2.8 kB)

Additional details

Related works

Is identical to
https://dockstore.org/aliases/workflow-versions/10.5281-zenodo.15303975 (URL)
https://dockstore.org/workflows/github.com/iwc-workflows/qcxms-sdf/main:v0.1 (URL)
https://dockstore.org/api/ga4gh/trs/v2/tools/%23workflow%2Fgithub.com%2Fiwc-workflows%2Fqcxms-sdf%2Fmain/versions/v0.1/PLAIN-gxformat2/descriptor/QCxMS-Spectra-Prediction-from-SDF.ga (URL)