ROCS 3.4.3

Fall 2021

  • Minor internal improvements have been made.

Shape TK 3.4.3

Fall 2021

New features

  • A new method, OEMol2Query, has been added that creates an OEShapeQuery from an input OEMolBase.

  • A new premilinary API class, OEColorFFParameter, has been added as part of the extended set of OEParameter classes. The new parameter class works with predefined color force fields using an OEColorForceField object.

Minor bug fixes

  • OESetColorParents now errors out properly if the color atom and the parent atoms specified do not have the same parent molecule.