Hi all,
I am trying to create a library of calixarenes for use in machine learning. I can combine the fragments but when I embed the molecules they are the wrong geometry, one ring inverted when they are all meant to be the same direction. Does anyone know how to solve this, or to correct the bond angle as I would need to rotate 2 bonds at once as the calixarene is cyclic. Any help would be appreciated, thanks. David
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