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schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation
BSD 3-Clause "New" or "Revised" License
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better shape of rings after minimization - CRDGEN-260 #81

Closed ZontaNicola closed 3 years ago

ZontaNicola commented 3 years ago

this increases strength of constraints for non-macrocycle rings and make minimization more efficient. (we used to run it twice). added automated test on one of the structures linked to the case (CRDGEN-260) manual checked the others

minimization still doesn't seem to converge on these structures (we're probably wasting computation time there) but the resut looks good

d-b-w commented 3 years ago

Looks like the build error is real:

D:\a\1\s\CoordgenMinimizer.cpp(76): warning C4305: 'argument': truncation from 'double' to 'float'
d-b-w commented 3 years ago

Hey @ZontaNicola - I'm good with this, but it currently has merge conflicts. Would you address those so I can merge this?

By the way - if you do your development in a branch (rather than on master), I can fix merge failures myself.

d-b-w commented 3 years ago

Thanks, @ZontaNicola

ZontaNicola commented 3 years ago

@d-b-w I didn't get any conflicts merging this, just wanted to double check

d-b-w commented 3 years ago

Looks good