Shape TK 3.5.0

New features

• The new preliminary API classes,

  • OEFlexiOverlapFunc

  • OEFlexiOverlapOptions

  • OEFlexiOverlapResults

  have been added which provide an interface for overlap calculation between a reference molecule and a fit molecule using Shape and Color similarity along with intra-molecular force field of a fit molecule.

• The new preliminary API classes,

  • OEFlexiOverlay

  • OEFlexiOverlayOptions

have been added which provide an interface for flexible overlay optimization between a reference molecule and a fit molecule conformers using Shape and Color similarity along with intra-molecular force field of a fit molecule.

Minor bug fixes

• Swig wrapping issue for GetShapeGaussians and GetColorGaussians have been fixed.