Enhancing atom mapping with multitask learning and symmetry-aware deep graph matching
Abstract Atom mapping involves identifying the correspondence between individual atoms in reactant molecules and their counterparts in product molecules. This process is crucial for gaining deeper insight into reaction mechanisms, such as defining reaction templates and determining which chemical bo...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-05-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01030-3 |
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