GitHub topics: substructure
Zehong-Wang/GPM
Beyond Message Passing: Neural Graph Pattern Machine, ICML 2025
Language: Python - Size: 2.13 MB - Last synced at: about 22 hours ago - Pushed at: 13 days ago - Stars: 3 - Forks: 1
nbehrnd/datawarrior_saturate_Murcko_scaffolds
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
Language: Python - Size: 9.22 MB - Last synced at: about 2 months ago - Pushed at: 4 months ago - Stars: 2 - Forks: 0
clzani/DEREP-NP
Repository for files related to DEREP-NP dereplication database
Size: 245 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0
MadAnalysis/tutorial_osu
Tutorial for Oklahoma State University HEP Group
Language: C++ - Size: 13.4 MB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 1
nostrumbiodiscovery/analogs_finder
Retrieve analogs given a query molecule (sdf) and a database (sdf)
Language: Python - Size: 6.06 MB - Last synced at: 16 days ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 2
