align

Cartesian.align(Cartesian2, ignore_hydrogens=False)

Aligns two Cartesians.

Searches for the optimal rotation matrix that minimizes

the RMSD (root mean squared deviation) of self to Cartesian2.

Returns a tuple of copies of self and Cartesian2 where

both are centered around their topologic center and Cartesian2 is aligned along self.

Uses the Kabsch algorithm implemented with

utilities.kabsch()

Parameters:

• Cartesian2 (Cartesian) –
• ignore_hydrogens (bool) – Hydrogens are ignored for the RMSD.

Returns:

Return type:

tuple