Added new functions that will cache the self shape score on a molecule.
Analogous to the caching of self color, introduced in 1.7.2, this can speed
up repeat shape calculations on the same molecule by not recalculating the
Updated the functions that cache self color to store work with multi-conformer
molecules, storing a self color for each conformer.
Added two new color force fields, ImplicitMillsDeanNoRings and
ExplicitMillsDeanNoRings. These are identical to the existing similarly named
force fields, but with no “rings” atom types or interactions.
Added Has and Delete functions to the API for dealing with
compressed color atoms.
Several of the examples have been updated to count the output better and
to use a better sort functor when color is included.
Added OEGetColorAtoms and OEGetColorParents to Python, Java and C#.
Fixed a bug where non-deterministic results could sometime occur when
using OEBestOverlay and a highly symmetric molecule.
Fixed calculation of multipoles. Previous versions used a
non-irreducible representation of multipoles that is non-standard. This
method now calculates standard multipoles and allow better comparison
between the values of two molecules.
Fixed a missing type in ImplicitMillsDean to match an aldehyde
acceptor with or without the explicit proton.
Fixed a bug where OECalcVolume could crash using a molecule with