OEDocking TK 4.1.1¶
Fall 2021
New features¶
OEPosit
can now generate poses using all the provided receptors. This can be controled via a new methodSetBestReceptorPoseOnly
. The default behavior remains posing with the best receptor only.A new premilinary API class,
OEROCSQueryModelBuilder
, has been added that builds anOEShapeQuery
from structure-based data, and can be used as a query to perform anOEShapeOverlay
or ROCS calculation.A new premilinary API class,
OEROCSQueryModelOptions
, has been added that provides choices forOEROCSQueryModelBuilder
calculations.
Minor bug fixes¶
An issue with redundat SD data after docking a multi conformer molecule using the
OEDock.DockMultiConformerMolecule
method has been fixed.
Documentation changes¶
Two new examples have been added to the section, Using Multiple Receptors that handle multiple input receptors and generate single or multiple poses for each ligand.
Example
PoseMolsMultiReceptor
has removed.