Shape TK 3.4.3¶
Fall 2021
New features¶
A new method,
OEMol2Query
, has been added that creates anOEShapeQuery
from an inputOEMolBase
.A new preliminary API class,
OEColorFFParameter
, has been added as part of the extended set ofOEParameter
classes. The new parameter class works with predefined color force fields using anOEColorForceField
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.