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  • Nicola De Mitri 2's avatar
    Preserve bond type and order in all `Modeller` operations (#4323) · 127a3733
    Nicola De Mitri 2 authored 
    * Py wrapper: preserve bond data in Modeller operations

* regression tests for add(), delete(), deleteWater(), addSolvent()

* Tests for addHydrogens and addExtraParticles

* Cosmetic

* A single regression test spanning a whole workflow

* Remove now-redundant tests

* Test also deleteWater and addHydrogens. Remove excessive assertions.
    127a3733
TestModeller.py 54.8 KB