SMILES all around: structure to SMILES conversion for transition metal complexes
Abstract We present a method for creating RDKit-parsable SMILES for transition metal complexes (TMCs) based on xyz-coordinates and overall charge of the complex. This can be viewed as an extension to the program xyz2mol that does the same for organic molecules. The only dependency is RDKit, which ma...
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| Principais autores: | , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
BMC
2025-04-01
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| coleção: | Journal of Cheminformatics |
| Acesso em linha: | https://doi.org/10.1186/s13321-025-01008-1 |
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