OEAtAtomStarts¶
class OEAtAtomStarts : public OEInertialStarts
The OEAtAtomStarts
represents the AtAtom starts for
overlay optimization. The OEAtAtomStarts
translates
the fit molecule to the specified atom center of the reference molecule,
followed by the inertial rotations to generate starts.
- The following methods are publicly inherited from
OEStarts
: - The following methods are publicly inherited from
OEInertialStarts
:
Constructors¶
OEAtAtomStarts()
OEAtAtomStarts(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&)
OEAtAtomStarts(const OEAtAtomStarts&)
Default and copy constructors. Use the second constructor to specify the at center to be picked for AtAtom starts. By default the heavy atoms of reference molecule are picked.