Prepare release v.1.0.6

Quick fix metadata handling

Prepare release v.1.0.5

v1.0.5 – Dependency Compatibility Fix

• Resolved version conflict between scikit-learn and imbalanced-learn.
• Pinned scikit-learn==1.7.2 for stability.
• Ensured compatibility by requiring imbalanced_learn>=0.14.0.

Prepare release v.1.0.4

Quick check version and clean some bugs

Prepare release v.1.0.3

Changelog

Version 1.0.3 (2025-08-02)

Fixed

• Remove redundant post-processing step that was already handled internally by Balancer, preventing duplicate work and potential inconsistencies.
• Correct internal/external ID restoration: the logic now first attempts a direct lookup of input_reaction and only falls back to standardization if needed. Handles standardization failures gracefully by logging them instead of raising, improving robustness of ID mapping.

Improved

• Optimized _restore_internal_id for performance by avoiding unnecessary standardization when the raw input already matches a standardized reaction.
• Enhanced logging around ID restoration to make debugging failed standardizations easier without interrupting the pipeline.

Prepare release v.1.0.2

Changelog

Version 1.0.2 (2025-08-01)

• Batch Process
  Add new ReactionRebalancer and RebalanceConfig for batch processing. Tracing id for the whole process

• Reduction reaction
  Add config use_default_reduction; if True, use normal hydrogen for all reduction, if False, use current implementation such as LiAlH4 should be used for carboxylic reduction

Prepare release v.1.0.1

Changelog

Version 1.0.1 (2025-05-30)

• RDKit dependency bumped to 2025.3.1
  Ensures compatibility with the latest chemoinformatics APIs and performance improvements.

• SynKit dependency bumped to 0.0.9
  Aligns with upstream fixes and new features in the SynKit toolkit.

Prepare release v1.0.0

Changelog v1.0.0

Highlights

Maintenance

• Updated dependencies to the latest versions for improved security and stability.
• Fixed version conflicts in the source code to ensure seamless integration.
• Integrated SynKit for improved consistency and better synchronization across modules.

Bug Fixes

• Resolved issues with incorrect versioning in certain components.

Improvements

• Enhanced code quality and structure for better maintainability.
• Optimized performance for faster load times.

v0.0.25

v0.0.25

v0.0.24.1

v0.0.24.1

v0.0.23

Add solution for bothside reaction with Oxygen inside; for nitro reduction