void OECenter(OEMolBase &mol, double *t=0) void OECenter(OEMCMolBase &mcmol, double *t=0) void OECenter(OEConfBase &conf, double *t=0)
OECenter function moves the molecule so that its
center of mass is located at the Cartesian position origin. An
optional array ‘t’ can be passed in, which will be filled with the
vector which describes the translation to move the molecule back to
its original position. For the
OEConfBase overloads, the ‘t’ array, if present, is
assumed to be at least of length three. For the
OEMCMolBase overload, the ‘t’ array is assumed to be
at least of length
In this case, the vector to move and conformer back to its original
position would be located at
The molecule to center.
The conformer to center.
The multi-conformer molecule to center.
The translation required to move molecule back to original position.