How to crack a SMILES: automatic crosschecked chemical structure resolution across multiple services using MoleculeResolver
Abstract Accurate chemical structure resolution from textual identifiers such as names and CAS RN® is critical for computational modeling in chemistry and related fields. This paper introduces MoleculeResolver, an automated, robust Python-based tool designed to address inconsistencies and inaccuraci...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-08-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01064-7 |
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