Good afternoon!
I am a relatively new user of RDKit, and mainly the C++ API.
I am trying to save in a molfile the labels D and T for the hydrogen
isotopes.
Like in the following molfile:
MJ230401
8 8 0 0 0 0 0 0 0 0999 V2000
-0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.2375 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.4125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
6 8 1 0 0 0 0
1 7 1 0 0 0 0
M END
I am trying to set directly the labels in the hydrogen atoms:
atom->setProp<string>("atomLabel", "D");
or
atom->setProp<string>("_displayLabel", "D");
But when the molfile is generated the labels are not transferred.
It seems also that when reading a mofile including the labels, they are
discarded.
Many thanks in advance
Santiago Fraga
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
