OEMedChem TK 0.9.3¶
New features¶
New experimental classes and a new function for Matched Molecular Pair analysis were added. These APIs are experimental and they will likely change in future versions.
New functions were added to return type to name conversions for new parameterized constants.
New functions were added to return information for belief theory usage based on [Muchmore-2008].
New functions were added based on the implementation in
OEGetRingLinkerSideChainFragmentsto return annotated Bemis Murcko regions and types from the perception as defined in [Bemis-1996] .New functions were added to return the graph-edit similarity used in clustering BROOD hitlists.
New functions were added which return individual terms that make up the Molecular Complexity as defined by [Bertz-1981].
New functions were added for a ring complexity measure similar to that defined by [Gasteiger-1979].
New functions were added which return a measure of stereo complexity as defined by [Boda-2007].
A new function was added to return a measure of the total molecular complexity which is a sum of individual complexity measures above.
Known bugs¶
The beta Matched Pair analyzer api internally removes stereochemistry from the internally indexed structures. It should more properly treat the presence of stereochemistry for duplicate checking and indexing equivalently. This issue will be repaired in the next release.