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.