Hello, I'm using the most recent version of OpenBabel (2.4.1) on Windows.
I am having trouble getting Confab to generate structures based on the attached structure. I am using the command: >>> obabel polymer.mol2 -O confs.mol2 --confab --conf 10000 --verbose This is the output: """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" **Starting Confab 1.1.0 **To support, cite Journal of Cheminformatics, 2011, 3, 8. ..Input format = xyz ..Output format = sdf ..RMSD cutoff = 0.5 ..Energy cutoff = 50 ..Conformer cutoff = 100000 ..Write input conformation? False ..Verbose? True **Molecule 1 ..title = polymer.xyz ..number of rotatable bonds = 11 ....rotor 1 from 42 to 85 has 5 values ....rotor 2 from 43 to 35 has 3 values ....rotor 3 from 43 to 36 has 3 values ....rotor 4 from 92 to 91 has 6 values ....rotor 5 from 80 to 91 has 6 values ....rotor 6 from 22 to 41 has 5 values ....rotor 7 from 72 to 74 has 5 values ....rotor 8 from 8 to 29 has 6 values ....rotor 9 from 67 to 69 has 3 values ....rotor 10 from 7 to 29 has 6 values ....rotor 11 from 68 to 67 has 3 values ..tot conformations = 13122000 ....Using a cutoff of 100000 we will only explore 0.8% of these ..tot confs tested = 100000 ..below energy threshold = 0 ....tree size = 0 confs = 0 ....new tree size = 0 confs = 0 ..generated 0 conformers 0 molecules converted """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" As you can see from the output, nothing is generated. Any ideas to why Confab is not producing conformers? Thanks!
polymer.mol2
Description: Binary data
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