grimme-lab/confrankplus

ConfRank+: Extending Conformer Ranking to Charged Molecules

Language: Python - Size: 2.46 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1 - Forks: 0

mcsorkun/Conformer-Search

A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.

Language: Python - Size: 195 KB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 7 - Forks: 4

benedictsaunders/polyHTS2

Language: Python - Size: 184 KB - Last synced at: about 2 years ago - Pushed at: about 4 years ago - Stars: 1 - Forks: 2

gxm11/lols

Low-energy Latent Space Search Workflow.

Language: Python - Size: 402 KB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 0