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charge-model

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grimme-lab / confrankplus

ConfRank+: Extending Conformer Ranking to Charged Molecules

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

Updated Jun 6, 2025
Python

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