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.SetMaxAllowedAtomPairClashesmethods of the
In fixed coordinate alignment mode (see the
OEAlignmentOptions.SetFixedCoordsmethod), the order in which single bonds are rotated in order to eliminate atom clashes has been improved.
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
kCTCenterTextAlignmentCore Graphics constants have been replaced with new APIs. These constants are used to handle text alignment when drawing in PNG images.