OEDepict TK 2.4.2¶

New features¶

An option has been added to the molecule alignment process that allows it to accept alignments with a limited number of atom pair clashes in the fixed coordinates mode. See also the OEAlignmentOptions.GetMaxAllowedAtomPairClashes and OEAlignmentOptions.SetMaxAllowedAtomPairClashes methods of the OEAlignmentOptions class.
In fixed coordinate alignment mode (see the OEAlignmentOptions.SetFixedCoords method), the order in which single bonds are rotated in order to eliminate atom clashes has been improved.
A new constructor has been added that allows the OEAlignmentResult class to be initialized from an OEMatchBase object.

A bug in the alignment process that occurred when the number of rotatable bonds of the fit molecule exceeded the built-in limit has been fixed.

A minor memory leak in the molecule alignment process has been fixed.
On macOS, the deprecated kCTLeftTextAlignment, kCTRightTextAlignment, and kCTCenterTextAlignment Core Graphics constants have been replaced with new APIs. These constants are used to handle text alignment when drawing in PNG images.

The example in the Depicting MDL Query Substructure Search Hits section has been revised.