clzani / DEREP-NP Star 4 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
nostrumbiodiscovery / analogs_finder Star 3 Code Issues Pull requests Retrieve analogs given a query molecule (sdf) and a database (sdf) database analog finder drug-discovery query-engine substructure similaritysearch Updated Dec 3, 2021 Python
nbehrnd / datawarrior_saturate_Murcko_scaffolds Star 2 Code Issues Pull requests Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior. python scaffold similarity openbabel substructure datawarrior murcko Updated Nov 12, 2024 Python
raw-ash / List-To-Tree Star 0 Code Issues Pull requests Haskell code to find substructures within lists along with their selectors. haskell substructure Updated May 9, 2017 Haskell
MadAnalysis / tutorial_osu Star 0 Code Issues Pull requests Tutorial for Oklahoma State University HEP Group hep-ph substructure top-quark madanalysis5 Updated Aug 1, 2022 C++