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:

  • OEShapeOptions.SetCarbonRadius

  • OEShapeOptions.SetRadiiApproximation

  • OEShapeOptions.SetScoreType

  • OEColorOptions.SetMultiplier

  • OEColorOptions.SetScoreType

  • OEAnalyticOptions.SetExpType

  • OEAnalyticOptions.SetProxyGridCutoff

  • OEAnalyticOptions.SetUseProxyGrid

  • OEShapeGridOptions.SetDerivativeType

  • OEShapeGridOptions.SetGridSpacing

  • OEOverlayOptions.SetMaxOptSteps

  • OEROCSOptions.SetConfsPerHit

  • OEROCSOptions.SetMaxHits

  • OEROCSOptions.SetNumBestHits

  • OEROCSOptions.SetPerformPrep

  • OEROCSOptions.SetUseMaxHits

• 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.