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Published 20 hours ago • verified publisher icon schrodinger

Fix strategy for searching conformations in bridged ring systems

Open d-b-w opened this issue 3 years ago • 0 comments

In https://github.com/schrodinger/coordgenlibs/pull/98, we disabled CoordgenFlipRingDOF. CoordgenFlipRingDOF was intended to swap between structures like the ones here below, in case for instance there were substituents on the nitrogen.

121490593-76022080-c9d5-11eb-9acc-56247ff57654

But the way it was implemented didn't work. We should reactivate this DOF and make sure that it works.

d-b-w avatar Jun 10 '21 20:06 d-b-w