GitHub - amcisaac/confrmsd_canonical: Assessing changes in our training data due to the new ConformerRMSDFilter

Name		Name	Last commit message	Last commit date
Latest commit History 6 Commits
02_curate-data		02_curate-data
conformer_rmsd_filter_debug.ipynb		conformer_rmsd_filter_debug.ipynb
conformer_rmsd_filter_debug_newenv.ipynb		conformer_rmsd_filter_debug_newenv.ipynb
confrmsd_canon.yaml		confrmsd_canon.yaml
confrmsd_canon_full.yaml		confrmsd_canon_full.yaml
confrmsd_nocanon_newqcportal.yaml		confrmsd_nocanon_newqcportal.yaml
confrmsd_nocanon_newqcportal_full.yaml		confrmsd_nocanon_newqcportal_full.yaml