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schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation
BSD 3-Clause "New" or "Revised" License
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Fixes #44 #45

Closed ricrogz closed 4 years ago

ricrogz commented 4 years ago

This addresses the issues in the coordinate generation for norbornane presented in #44:

1- templates were not applied to norbornane because coordgen counted only one central ring, while it should have found 2. The problem here was side rings were allowed to have up to 3 atoms in common with central rings. This has been corrected, and now only 2 common atoms are allowed. I'm not quite sure about the impact this might have.

2- A template for norbornane has been added.

I checked that the coordinates are now ok by using the same check as @greglandrum used in #44: image

d-b-w commented 4 years ago

This change is seen as too risky right now to be worth it. See discussion in the associated issue, #44 .