Shape TK 3.4.0¶
As part of the integration of OEToolkits and OEApplications into a single release, the version number of Shape TK has been upgraded to 3.4.0 to make it consistent with that of the ROCS application.
Minor bug fixes¶
- The following methods now return bool instead of a void:
- The explicit Mills-Dean color force fields, OEColorFFType::ExplicitMillsDean and OEColorFFType::ExplicitMillsDeanNoRings, now accurately treat a tertiary amine as a donor and not an acceptor.
- The OEColorForceField::AddColorer method now checks to ensure that the SMARTS patterns added as color do not have a mix of explicit and implicit hydrogen expressions.
- The OEOverlapPrep::Prep and OEAddColorAtoms methods now properly handle color atom assignments for molecules with explicit hydrogens and color SMARTS patterns containing hybridization.