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
boolinstead of a
The explicit Mills-Dean color force fields,
OEColorFFType.ExplicitMillsDeanNoRings, now accurately treat a tertiary amine as a donor and not an acceptor.
OEColorForceField.AddColorermethod now checks to ensure that the SMARTS patterns added as color do not have a mix of explicit and implicit hydrogen expressions.