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Changelog v0.0.13
Highlights
New Features & Enhancements
GraphSignature Enhancement
- Enhanced the GraphSignature function for improved graph matching and better representation of chemical reactions.
- The update includes optimizations that increase the efficiency of graph signature generation, ensuring more accurate results for complex ITS structures.
IUPAC Name Query Function (PubChem)
- Added a function to query the IUPAC name of compounds directly from PubChem.
- This feature allows users to retrieve IUPAC names based on chemical structures.
- Note: This approach may experience time delays due to the querying process from PubChem.
Visualization Enhancement
- Improved visualization capabilities by introducing the option to visualize rules in a manner similar to MØD.
- This enhancement provides users with a clearer representation of rule transformations similar to DPO diagram.
- Additionally, a variable for input title has been added to subplots, enabling custom titles for each visualization for improved clarity and organization.
Known Limitations
Time Delays in PubChem Querying
- Current Bug: The query function for retrieving the IUPAC name from PubChem may experience time delays due to the querying process.
- This can affect the overall performance, especially when querying multiple compounds in a batch.
GraphSignature Performance
- No proof that the GraphSignature function can be used as an alternative way for graph isomorphism checks.
- Users are advised to continue using established graph isomorphism methods for critical applications until further validation.