https://github.com/grimme-lab/confrankplus

ConfRank+: Extending Conformer Ranking to Charged Molecules

ase atomistic-machine-learning atomistic-modelling censo charge-model chemoinformatics computational-chemistry conformer-scoring conformer-search crest energy-prediction graph-neural-network machine-learning organic-chemistry pairwise-training pytorch torchscript

Last synced: 13 May 2026