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RDKit
Open-source cheminformatics and machine learning.
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RDKit
Open-source cheminformatics and machine learning.
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Files | |
| Atom.h | |
| Defines the Atom class and associated typedefs. | |
| atomic_data.h | |
| No user-serviceable parts inside. | |
| AtomIterators.h | |
| various tools for iterating over a molecule's Atoms. | |
| Atropisomers.h | |
| Bond.h | |
| BondIterators.h | |
| various tools for iterating over a molecule's Bonds | |
| Canon.h | |
| Chirality.h | |
| Conformer.h | |
| details.h | |
| GraphMol.h | |
| pulls in RWMol and ROMol | |
| MolBundle.h | |
| Defines a class for managing bundles of molecules. | |
| MolOps.h | |
| MolPickler.h | |
| MonomerInfo.h | |
| Defines Monomer information classes. | |
| new_canon.h | |
| PeriodicTable.h | |
| QueryAtom.h | |
| QueryBond.h | |
| QueryOps.h | |
| RDKitBase.h | |
pulls in the core RDKit functionality | |
| RDKitQueries.h | |
pulls in the RDKit Query functionality | |
| Resonance.h | |
| RingInfo.h | |
| Rings.h | |
| utility functionality for working with ring systems | |
| ROMol.h | |
Defines the primary molecule class ROMol as well as associated typedefs. | |
| RWMol.h | |
Defines the editable molecule class RWMol. | |
| SanitException.h | |
| StereoGroup.h | |
| Defines the class StereoGroup which stores relationships between the absolute configurations of atoms within a structure. | |
| SubstanceGroup.h | |
| Defines the SubstanceGroup class. | |
1.15.0