dear RDKit experts,

is it possible to calculate RMSD value between two non-covalent molecular

For instance:
complex1: X(conformer1) + H2O
complex2: X(conformer2) + H2O

i tried GetBestRMS and GetO3A.Align but the program clearly neglects H2O
and calculates the RMSD only between X(conformer1) and X(conformer2)

thank you!
best regards,
Check out the vibrant tech community on one of the world's most
engaging tech sites,!
Rdkit-discuss mailing list

Reply via email to