Hi,
I'm trying to trivially modify the coordinates of the 0th atom of the
0th conformer in a (3D) ROMol called m. To do that I need to get the
conformer:
RDKit::ROMol m = ...;
RDKit::Conformer conf = m.getConformer(-1);
int idx = 0;
// Get coordinates of 0th atom
double x = conf.getAtomPos(idx).x;
double y = conf.getAtomPos(idx).y;
double z = conf.getAtomPos(idx).z;
RDGeom::Point3D point;
point.x = 2 * x;
point.y = 2 * y;
point.z = 2 * z;
conf.setAtomPos(idx, point);
Easy-peasy. However, the molecule coordinate has not been updated:
'conf.getAtomPos(0).x' is not the same as
'm.getConformer(-1).
getAtomPos(0).x'.
To get the molecule coordinate to change, instead I need to do
m.getConformer(-1).setAtomPos(idx, point);
This is not the behaviour I wouldn't expect (and in python this
modification can be done on the conf variable; also there is no
difference in the c++ between ROMol and RWMol). Is there something I'm
doing wrong?
Thanks everybody,
Jan
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