v3.1.0

What's Changed

• Added check to keep consistency with alphabet by @whitead in #143
• Issue 144 - remove langchain by @geemi725 in #145

Full Changelog: v3.0.3...v3.1.0

v3.0.3

What's Changed

• Issue-137, import exmol not working with python 3.11 by @geemi725 in #138

Full Changelog: v3.0.2...v3.0.3

v3.0.2

• Now try to find largest component with multiple compounds separated via . in SMILES
• Added langchain for text explanations

v3.0.1

Removed ~ any bonds from SMILES strings coming from synspace

v3.0.0

• Added synspace method to generate synthetically feasible space
• Added drug-like filter by default for counterfactuals

v2.2.1

• Fixed bug in sorting for text explanations
• Fixed empty plot names saying None
• Added priority for naming and removed invalid names
• Added more names (metyhl, ethyl, butyl, etc)
• Fixed sample_space to accept partials or objects
• Added openai prompting
• Added name_morgan_bit as external facing

v2.2.0

• Added natural language explanation method
• Added names to ECFP plots and naming of ECFP fragments

v2.1.1

• Fixed bug in plot_descriptors

v2.1.0

• plot_descriptors will no longer save to file without filename

v2.0.1

Made default run_stoned argument use basic instead of semantically robust alphabet, as claimed in documentation