Shape TK 1.9.0

New features

• OEBOOrientation.Subrocs has been added as a new starting position method. This method is very similar to OEBOOrientation.InertialAtHeavyAtoms, except that it automatically uses the heavy atoms and center-of-mass of the larger molecule when determining starting positions.

• OEShapeQueryPublic has been added for reading shape queries. This is an initial public implementation with limited functionality.

Major bug fixes

Minor bug fixes

• OEBOOrientation.Subrocs will now be used for highly symmetric molecules instead of random starts.

• OEBOOrientation.Subrocs and OEBOOrientation.InertialAtHeavyAtoms use the center-of-mass in addition to the heavy atoms when determining starting positions.