OEGraphMol

class OEGraphMol

This class represents OEGraphMol that is a single-conformer concrete implementation of the OEMolBase base class. It is recommended to use in cheminformatics applications.

Constructors

OEGraphMol(t: int = OEGraphMolType.OEDefault) -> OEGraphMol
OEGraphMol(mol: OEGraphMol, t: int) -> OEGraphMol
OEGraphMol(mol: OEGraphMol) -> OEGraphMol
OEGraphMol(mol: OEQMol, t: int = OEGraphMolType.OEDefault) -> OEGraphMol
OEGraphMol(mol: OEMol, t: int = OEGraphMolType.OEDefault) -> OEGraphMol
OEGraphMol(mol: Union[OEMol,OEQMol]) -> OEGraphMol

Default and copy constructors.

SCMol

SCMol() -> OEGraphMol

`operator=`	`GetDimension`	`NumBonds`
`operator bool`	`GetEnergy`	`NumGroups`
`Clear`	`GetGroup`	`OrderAtoms`
`ClearCoords`	`GetGroups`	`OrderBonds`
`Compress`	`GetMaxAtomIdx`	`ResetPerceived`
`Count`	`GetMaxBondIdx`	`SetCoords`
`CreateCopy`	`GetTitle`	`SetDimension`
`DeleteAtom`	`HasPerceived`	`SetEnergy`
`DeleteBond`	`IsDataType`	`SetPerceived`
`DeleteGroup`	`IsDeleted`	`SetRxn`
`GetAtom`	`IsRxn`	`SetTitle`
`GetAtoms`	`NewAtom`	`Sweep`
`GetBond`	`NewBond`	`UnCompress`
`GetBonds`	`NewGroup`
`GetCoords`	`NumAtoms`

`operator=`	`GetData`	`IsDataType`
`operator+=`	`GetDataIter`	`SetBaseData`
`AddBaseData`	`GetDataType`	`SetBoolData`
`AddData`	`GetDoubleData`	`SetData`
`Clear`	`GetFloatData`	`SetDoubleData`
`CreateCopy`	`GetIntData`	`SetFloatData`
`DeleteData`	`GetStringData`	`SetIntData`
`GetBoolData`	`HasData`	`SetStringData`