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Now below SDF file will be decomposed into two fragments. Decomposition was done for the amide bond, it is not expected.
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.9690 0.0107 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -0.7242 -0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 0.0523 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 1.3047 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -0.6436 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END $$$$
OpenBabel has IsAmide() function, it must be useful.
IsAmide()
BTW, perhaps other (sp2-hybridized) bonds are also considered as rotatable. We probably should check some of them....
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Now below SDF file will be decomposed into two fragments. Decomposition was done for the amide bond, it is not expected.
OpenBabel has
IsAmide()
function, it must be useful.BTW, perhaps other (sp2-hybridized) bonds are also considered as rotatable. We probably should check some of them....
The text was updated successfully, but these errors were encountered: