Shape TK 1.8.0¶
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 self terms.
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.
Add new methods to
OEBestOverlayScoreto allow access to the transform.
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 deleted atoms.