[Chimera-users] partial failure in addH BUG?
chiendarret at gmail.com
Wed May 4 10:05:31 PDT 2011
i had partial failure in addH to a natural product. H at a quaternary,
chiral C was not added in spite of repeated attempts.
All Hs were added by my favorite drawer (for organic compounds);
however, this changes the coordinates, which is not what I want.
I solved the issue by transferring the chimera pdb output to vmd,
adding the missing H with Molefacture.
On the other hand, Molefacture, if asked to add all Hs, resulted in
incorrect stereochemistry at -O-CH3 and some -C-CH3 (inverted
umbrella, which could not be reversed).
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