Dear all,
I am currently interested in including openbabel into some python scripting
I am doing. Basically my goal is to be able to input an xyz file of a
single small molecule, find all rotateable bonds and then be able to access
any combination of rotations.
I really like the obrotate command as in:
obrotate 'c1ccc(cc1)c2ccccc2' biphenyl.xyz 3 4 7 9 90
but I am not sure how to run this in a script.
Further, for molecules with more than one rotateable bond, I want to be
able to automatically find the bond rather than manually specifying them.
Therefore I have started with something like this:
------------------------------------------
import numpy as np
import sys
from matplotlib.pyplot import *
from openbabel import *
from maxCodes import *
obmol = OBMol()
conv = OBConversion()
conv.SetInFormat("xyz")
conv.ReadFile(obmol,"biphenyl.xyz")
rotors = OBRotorList()
rotors.Setup(obmol)
--------------------------------------------------
but I do not understand where to go from here to be able to actually access
and modify the rotation angles, such as iterating through all rotations in
a loop and outputing a new xyz file for each new conformation.
Any help would be greatly appreciated.
Thank you,
Max
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