v0.1.2

[0.1.2] - 2025-03-19

Update to Rxn-INSIGHT 0.1.2

🚀 New Features

• Molecule module: extended the Molecule class and separated it from Reaction to enable more advanced molecule handling
• Integration with PubChem: more information about molecules can now be obtained directly from PubChem
• ORD: The new class ORDDatabase is an extension of Database that directly converts pb.gz files from Open-Reaction-Database into Pandas DataFrames generated by Rxn-INSIGHT. Towards more publicly available chemistry!

🛠️ Improvements

• Documentation has been upgraded and includes multiple tutorials
• Rxn-INSIGHT syntax is simplified and the module can be imported via import rxn_insight as ri

v0.1.1

[0.1.1] - 2024-12-06

Update to Rxn-INSIGHT 0.1.1

🚀 New Features

• Extra SMIRKS: 30 SMIRKS patterns, covering ca. 20,000 extra reactions in USPTO.
• New similarity metrics: Up to now only the Jaccard distance was used, now all scipy distances are supported.

🛠️ Improvements

• Full documentation is available!

v0.1.0

[0.1.0] - 2024-08-26

First release of Rxn-INSIGHT

🚀 New Features

• Database: Added a new module database with a Database class. This allows to create your own Rxn-INSIGHT accessible database
• pip installable: The package is now easily distributed via PyPI and installable as pip install rxn-insight

🛠️ Improvements

• Typing is added throughout the code and the structure has improved, thanks to contributors @pschwllr and @jwa7.
• Fully passing tox testing for python 3.10 and 3.11