GitHub / grimme-lab / confrankplus
ConfRank+: Extending Conformer Ranking to Charged Molecules
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PURL: pkg:github/grimme-lab/confrankplus
Stars: 1
Forks: 0
Open issues: 0
License: other
Language: Python
Size: 2.46 MB
Dependencies parsed at: Pending
Created at: 3 months ago
Updated at: about 2 months ago
Pushed at: about 2 months ago
Last synced at: about 2 months ago
Topics: 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