clzani / DEREP-NP Star 5 Code Issues Pull requests Repository for files related to DEREP-NP dereplication database database knime mass-spectrometry nmr-spectroscopy substructure dereplication derep-np hsqc natural-products structure-elucidation medicinal-plants unpd datawarrior Updated Jun 21, 2021
nbehrnd / datawarrior_saturate_Murcko_scaffolds Star 4 Code Issues Pull requests Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior. python scaffold similarity openbabel substructure datawarrior murcko Updated Aug 1, 2026 Python
nbehrnd / datawarrior_pdf_export Star 2 Code Issues Pull requests an alternative pdf export of an array of computed properties by DataWarrior python openpyxl datawarrior Updated Mar 2, 2026 Python
nbehrnd / datawarrior_conformer_filter Star 1 Code Issues Pull requests retrieve low-energy conformers generated by DataWarrior python datawarrior Updated Jul 1, 2026 Python
nbehrnd / datawarrior_clustersort Star 1 Code Issues Pull requests sort DataWarrior clusters and relabel their molecules accordingly python datawarrior Updated Aug 1, 2026 Python
nbehrnd / structurfinder_cif_export Star 0 Code Issues Pull requests A concept study to retrieve at least some of the .cif-relevant data from structurefinder's .sqlite database file. python cif datawarrior structurefinder Updated May 11, 2020 Python