The performance of appending segments of matched pair indices together
has been significantly improved over previous versions. This activity is
a common use-case with parallel index creation approaches.
New function overloads to
OEMatchedPairGetTransforms have been added to
allow extracting transforms and related matched molecular pairs using one or
more identified site(s) of substitution on a probe structure.
New free functions and overloads,
OEGetMatchedMolecularPairs, have been added to
allow extracting related matched molecular pairs using either a molecule ID or
a probe structure with one or more identified site(s) of substitution.
A public class, OEMatchedPairTransform, has
been altered to remove unnecessary implementation details. Several
of the methods exposed were previously inaccessible or unnecessary
for wrapped language use. The simplified API retains the common
methods for interrogating the transforms and matched pairs returned
from OEMatchedPairGetTransforms. This is
potentially a breaking API change. For custom code using the
removed methods, please contact email@example.com for details on
migration activity that might be required.
The OEMedChem::OEIsMCSFragDatabaseFiletype function has been
renamed OEIsMCSFragDatabaseFileType to
follow OpenEye Toolkit‘s naming scheme.
OEMatchedPairGetTransforms has been fixed and
no longer returns unusual matched pair transforms related to
group bond-insertion changes.
A bug that seemed to allow reactions to be added to a matched pair
index has been fixed so that reaction input is now explicitly
rejected. Attempting to add a reaction to the index will now return
a status of
The MCS fragment database examples and match pair index examples
have been modified to separate the index creation step from the
database query activities. See the list of currently available
examples in the OEMedChem TK Examples section.