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RDKit
Open-source cheminformatics and machine learning.
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Directories | |
| directory | AcidBaseCatalog |
| directory | FragmentCatalog |
| directory | TautomerCatalog |
| directory | TransformCatalog |
Files | |
| file | Charge.h [code] |
| Defines the Reionizer class and Uncharger class. | |
| file | Fragment.h [code] |
| file | Metal.h [code] |
| Defines the MetalDisconnector class. | |
| file | MolStandardize.h [code] |
| Defines the CleanupParameters and some convenience functions. | |
| file | Normalize.h [code] |
| Defines the Normalizer class. | |
| file | MolStandardize/Tautomer.h [code] |
| file | Validate.h [code] |
| Defines the ValidationErrorInfo class and four different validation methods: RDKitValidation, MolVSValidation, AllowedAtomsValidation, DisallowedAtomsValidation. | |