Hi Illimar,
AddAtom() will return the index i of the added atom, then you can call
SetAtomPosition on that index on the molecule conformer and pass a
Point3D with the desired coordinates:
conf.SetAtomPosition(i, Point3D(x, y, z))
Cheers,
p.
On 08/22/19 09:24, Illimar Hugo Rekand wrote:
Hello, everyone
I'm wondering whether there is a way to set custom coordinates to an atom in a
conformer?
In particular I'm interested in using the AddAtom() function in the RWMol class
to place a new dummy atom in a PDB-file.
Illimar Rekand
Ph.D. candidate,
Brenk-lab, Haug-lab
Department of Biomedicine
Department of Chemistry
University of Bergen
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
