Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules
Abstract The simplified molecular-input line-entry system (SMILES) has been utilized in a variety of artificial intelligence analyses owing to its capability of representing chemical structures using line notation. However, its ease of representation is limited, which has led to the proposal of BigS...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-04-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-024-03212-4 |