Fix strategy for searching conformations in bridged ring systems

schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation

BSD 3-Clause "New" or "Revised" License

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Fix strategy for searching conformations in bridged ring systems #99

Open d-b-w opened 3 years ago

d-b-w commented 3 years ago

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.