v1.7.2

Better handling of X with optimize prompts

v1.7.1

Bug fix

v1.7

Enables rearrangement if an "X" atom is provided, e.g., marking a substitution position.

v1.6.1

Bug fix

v1.6

• Allow lists of scaffolds to be provided which will be uniformly sampled within the batch
• Convenience function to do superstructure generation from un-asterixed scaffold.

v1.5

• Formatting with python linter
• Sync with Zenodo

v1.4

Remove tracking and returning of NLL, these are without gradients anyway so are not useful, and/or can be re-calculated by the user.

v1.3.1

Initial release