Reconstruction of lossless molecular representations from fingerprints
Abstract The simplified molecular-input line-entry system (SMILES) is the most prevalent molecular representation used in AI-based chemical applications. However, there are innate limitations associated with the internal structure of SMILES representations. In this context, this study exploits the r...
| Published in: | Journal of Cheminformatics |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
BMC
2023-02-01
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| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-023-00693-0 |