A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
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May 29, 2020 - Python
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conformer-search
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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
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Jun 6, 2025 - Python
Low-energy Latent Space Search Workflow.
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Jun 27, 2022 - Python
polymer chemistry computational-chemistry sqlite3 chemoinformatics high-throughput-screening xtb conformer-search
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May 24, 2021 - Python
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