Group graph: a molecular graph representation with enhanced performance, efficiency and interpretability
Abstract The exploration of chemical space holds promise for developing influential chemical entities. Molecular representations, which reflect features of molecular structure in silico, assist in navigating chemical space appropriately. Unlike atom-level molecular representations, such as SMILES an...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2024-11-01
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| Series: | Journal of Cheminformatics |
| Online Access: | https://doi.org/10.1186/s13321-024-00933-x |
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