Hi Dave and everyone,
Thanks to your advice, the code below worked to get corresponding bonds.
// mol1: ground truth loaded from SDF
// mol2: predicted molecule structure loaded from SDF
OBMol mol1, mol2;
// Get mapping between two molecules
OBQuery *query = CompileMoleculeQuery(&mol1)
Try using OBIsomorphismMapper to find tge right mapping of atoms which will
implicitly give you the right matching for bonds. For example:
https://github.com/dkoes/openbabel/blob/master/tools/obrms.cpp
-Dave
On Oct 14, 2018, at 4:01 AM, Naruki Yoshikawa
mailto:naruki.yoshik...@gmail.com>> wr
Hi everyone,
I'm evaluating my fragment-based coordinate generation method.
I want to measure the error of bond lengths and angles, but I have a
problem in getting corresponding ones from two molecules.
What I want to do is like this:
// mol1: ground truth loaded from SDF
// mol2: predic
