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InertialAtHeavyAtoms

OEFastROCSOrientation.InertialAtHeavyAtoms translates the center of mass (COM) of each database molecule to each heavy atom of the query molecule and to the query molecule’s COM. 4 inertial orientations are then optimized at each translation.

The figures below demonstrate the starting positions optimized for the first 2 heavy atoms in the query molecule:

../../../_images/Tutorial_1_Figure_4a.png

Inertial starts optimized at heavy atom 1 (highlighted green)

../../../_images/Tutorial_1_Figure_4b.png

Inertial starts optimized at heavy atom 2 (highlighted green)

Inertial starts continue to be optimized for the remaining atoms of the query molecule and it’s COM.