Hello,
Imagine I have a compound with some 2D coordinates I really like:
mol
Now I would like to add hydrogens to it:
mol = Chem.AddHs(mol)
The problem is, all new hydrogen atoms will have (0,0,0) coordinates,
which doesn't look to good...
I could force recomputing 2D coords for the whole compound:
AllChem.Compute2dCoords(mol)
But this will ruin my beautiful layout of the original, non-hydrogen part...
Is it possible to layout hydrogens around my compound after I add them?
Regards,
Michał Nowotka
------------------------------------------------------------------------------
Slashdot TV.
Video for Nerds. Stuff that matters.
http://tv.slashdot.org/
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
