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Confab: rotatable bond detection

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Confab: rotatable bond detection

alfredoq
Dear users: I am unsing Confab to screen bioactive conformers in a serie of molecules bearing aromatic rings linked by rotatble bonds. I noticed that Confab does not detect the whole set of rotatable bonds I expected to be rotated.

The structure is shown below with the rotatable bond I expected to be detected:




However, after running Confab, only 2 rotatable bonds were detected:





After reading the Confab paper, I see that "

The first step of the algorithm is the identification of
rotatable bonds. These are defined as all acyclic single
bonds where both atoms of the bond are connected to
at least two non-hydrogen atoms, but neither atom of
the bond is sp-hybridised."

so I expected the whole set of rotatable bonds to be indentified. Also I performed a structure minimization using Obminimize to discard any problem with bond distances, but the outcome is the same.

Any hint on what may be wrong?


Thank you very much in advance for the help,


best regards

Alfredo

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Re: Confab: rotatable bond detection

mirix
I am finding the same issue. In a molecule with 8 rotatable bonds, confab identifies 2 and produces 3 conformers.
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