Release Notes

General Notice

v0.2.13b1 post-2020.2

v0.2.12 August 2020

  • Added a new generative method, Join for reagent joining and a default reagent set based on Topliss fragments. This method is only available for the Generative Structure Floe - Site selection floe as it requires user input to indicate the site of the modifications.
  • Added a new generative method, Sprout for simple sprouting of customizable atoms.
  • Added a new generative method, Trim for single atom clipping/edits of customizable atom types.
  • Added an optional ability to perform molecule filtering on the generated analogs.
  • Added a fast and cached version of structure deduplication. The cached version is appropriate for small numbers of analogs, and provides an annotation of which method(s) generated each analog. The fast version should be used for large generated analog sets, but lacks the ability to annotate each analog with all methods that generated it.

v0.2.11 May 2020

  • Preliminary release of a package providing Generative Structure Design. Two generative methods are provided, Graft and Matched Molecular Pairs. Default indices are provided for each, as well as separate indexing (& extraction) floes that provide the ability to generate indices based on user-provided chemical structures. Optional property calculations can be enabled on the generated analogs.