![]() |
RDKit
Open-source cheminformatics and machine learning.
|
Directories | |
directory | ChemReactions |
directory | ChemTransforms |
directory | Depictor |
directory | Descriptors |
directory | DistGeomHelpers |
directory | FileParsers |
directory | Fingerprints |
directory | FMCS |
directory | ForceFieldHelpers |
directory | FragCatalog |
directory | MolAlign |
directory | MolCatalog |
directory | MolChemicalFeatures |
directory | MolDraw2D |
directory | MolDrawing |
directory | MolHash |
directory | MolTransforms |
directory | PartialCharges |
directory | ShapeHelpers |
directory | SLNParse |
directory | SmilesParse |
directory | Subgraphs |
directory | Substruct |
Files | |
file | Atom.h [code] |
Defines the Atom class and associated typedefs. | |
file | atomic_data.h [code] |
No user-serviceable parts inside. | |
file | AtomIterators.h [code] |
various tools for iterating over a molecule's Atoms. | |
file | Bond.h [code] |
file | BondIterators.h [code] |
various tools for iterating over a molecule's Bonds | |
file | Canon.h [code] |
file | Chirality.h [code] |
Not intended for client-code use. | |
file | Conformer.h [code] |
file | details.h [code] |
file | GraphMol.h [code] |
pulls in RWMol and ROMol | |
file | MolOps.h [code] |
file | MolPickler.h [code] |
file | MonomerInfo.h [code] |
Defines Monomer information classes. | |
file | new_canon.h [code] |
file | PeriodicTable.h [code] |
file | QueryAtom.h [code] |
file | QueryBond.h [code] |
file | QueryOps.h [code] |
file | RDKitBase.h [code] |
pulls in the core RDKit functionality | |
file | RDKitQueries.h [code] |
pulls in the RDKit Query functionality | |
file | RingInfo.h [code] |
file | Rings.h [code] |
utility functionality for working with ring systems | |
file | ROMol.h [code] |
Defines the primary molecule class ROMol as well as associated typedefs. | |
file | RWMol.h [code] |
Defines the editable molecule class RWMol . | |
file | SanitException.h [code] |