I have tried to use the pose.conformation().bond_length to get information about the bond lengths of disulfides, and after testing it on a known structure with a known disulfide I get:
core.kinematics.AtomTree: unable to find DOF_ID for bond_length: atomno= 6 rsd= 5 atomno= 6 rsd= 35
Anyone know how to ‘fix’ this?
Anyone else trying something similar?
I think next is to calculate the distance b/t the sulfur atoms using atomS1.xyz – atomS2.xyz, and using it as an identifier of the bond.