OEDepict TK 2.4.2¶
- 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.
Major bug fixes¶
- 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.
Minor bug fixes¶
- 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.