# Changelog All notable changes to this project will be documented in this file. The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). ## [0.5.1] - 2026-05-07 ### Added - Added high-level functions also for canonical smiles [#178](https://github.com/RECETOX/MSMetaEnhancer/pull/178) ## [0.5.0] - 2026-03-10 ### Added - Added `smiles_to_formula` and `inchi_to_formula` conversions to the RDKit converter. - Added unit tests for `smiles_to_formula`. - Added support for tabular files, which are treated like tsv files. ### Changed - Updated `matchms` dependency to `^0.30.0` in `pyproject.toml`. - NA values are now rerun through the pipeline instead of being skipped. ### Fixed - Minor documentation and test improvements. - Linting, documentation updates, dependencies. ## [0.4.1] - 2025-05-19 ### Changed - updated dependencies [#157](https://github.com/RECETOX/MSMetaEnhancer/pull/157) ## [0.4.0] - 2024-03-13 ### Changed - Update IDSM SPARQL queries to achieve better performance by @galgonek in [#152](https://github.com/RECETOX/MSMetaEnhancer/pull/152) - Switched to poetry and added additional converters by @hechth in [#155](https://github.com/RECETOX/MSMetaEnhancer/pull/155) ## [0.3.0] - 2023-05-12 ### Added - general class Data for input handling [#141](https://github.com/RECETOX/MSMetaEnhancer/pull/141) - DataFrame class to read and handle tabular metadata input [#141](https://github.com/RECETOX/MSMetaEnhancer/pull/141) - implementation of blocking time in PubChem [#145](https://github.com/RECETOX/MSMetaEnhancer/pull/145) ### Changed - Spectra class is an instantiation of Data class [#141](https://github.com/RECETOX/MSMetaEnhancer/pull/141) - fix throttling freezing the app [#144](https://github.com/RECETOX/MSMetaEnhancer/pull/144) ### Removed - retired NLM (ChemIDplus) service [#140](https://github.com/RECETOX/MSMetaEnhancer/pull/140) ## [0.2.5] - 2022-10-15 ### Added - added Pytest config file `pytest.ini` and set it to automatically detect asynchronous tests [#124](https://github.com/RECETOX/MSMetaEnhancer/pull/124) ### Changed - fixed Circuit Breaker implementation to be compatible with Python 3.9 [#124](https://github.com/RECETOX/MSMetaEnhancer/pull/124) ### Removed ## [0.2.4] - 2022-08-30 ### Changed - escaping of single quotes in IDSM arguments [#102](https://github.com/RECETOX/MSMetaEnhancer/issues/102) - unified environment and packaging management [#115](https://github.com/RECETOX/MSMetaEnhancer/issues/115) - apply circuit breaker pattern in WebConverter [#113](https://github.com/RECETOX/MSMetaEnhancer/issues/113) ### Removed - removed test case from curator which fails in matchms > 0.14 [#112](https://github.com/RECETOX/MSMetaEnhancer/issues/112) ## [0.2.3] - 2022-05-12 ### Added - KEGG ID conversions support to BridgeDb service [#101](https://github.com/RECETOX/MSMetaEnhancer/issues/101) ### Changed - double quotes to single quotes in IDSM [#102](https://github.com/RECETOX/MSMetaEnhancer/issues/102) ## [0.2.2] - 2022-04-27 ### Added - introduced `error` level into logging [#95](https://github.com/RECETOX/MSMetaEnhancer/issues/95) - logging of unknown errors in Annotator [#90](https://github.com/RECETOX/MSMetaEnhancer/issues/90) ### Changed - the log file is now written continuously during annotation and the metrics added at the end of the file [#92](https://github.com/RECETOX/MSMetaEnhancer/issues/92) ### Removed ## [0.2.1] - 2022-04-05 ### Added - try-finally block to ensure the Monitor thread is always terminated [#86](https://github.com/RECETOX/MSMetaEnhancer/issues/86) ### Changed - improved parsing of PubChem responses [#84](https://github.com/RECETOX/MSMetaEnhancer/issues/84) ## [0.2.0] - 2022-03-19 ### Added - BridgeDb supporting conversion of several database IDs [#76](https://github.com/RECETOX/MSMetaEnhancer/issues/76) - ComputeConverter class for conversions based on computation instead of querying [#75](https://github.com/RECETOX/MSMetaEnhancer/issues/75) - ConverterBuilder which validates and initialises converters [#75](https://github.com/RECETOX/MSMetaEnhancer/issues/75) - reintroduced PubChem service using direct REST web interface [#76](https://github.com/RECETOX/MSMetaEnhancer/issues/76) ### Changed - reorganised Converter class to support computation approach [#75](https://github.com/RECETOX/MSMetaEnhancer/issues/75) - renamed PubChem service to IDSM to avoid confusion [#73](https://github.com/RECETOX/MSMetaEnhancer/issues/73) ## [0.1.3] - 2022-02-15 ### Added - multidict package requirement - tracking of attributes validation in log [#68](https://github.com/RECETOX/MSMetaEnhancer/issues/68) - CIR: Inchi -> SMILES conversion [#66](https://github.com/RECETOX/MSMetaEnhancer/issues/66) ### Changed - passed `multidict` instead of `frozendict` to `aiohttp.ClientSession.post` (required by package) - take only first result when there are multiple hits in CIR conversions [#69](https://github.com/RECETOX/MSMetaEnhancer/issues/69) - support `ISOMERIC_SMILES` and `CANONICAL_SMILES` in PubChem instead of generic `SMILES` [#67](https://github.com/RECETOX/MSMetaEnhancer/issues/67) ## [0.1.2] - 2022-01-06 ### Added - `generate_options()` function in `Galaxy` submodule to create all possible conversions supported by the tool in a format suitable for the galaxy tool form [#58](https://github.com/RECETOX/MSMetaEnhancer/pull/58) - monitoring of services status during annotation process [#56](https://github.com/RECETOX/MSMetaEnhancer/issues/56) - validation of obtained metadata [#59](https://github.com/RECETOX/MSMetaEnhancer/issues/59) ### Changed - structure and contents of documentation [#51](https://github.com/RECETOX/MSMetaEnhancer/pull/51) ### Removed - tests checking contents and consistency of individual services [#54](https://github.com/RECETOX/MSMetaEnhancer/pull/61) ## [0.1.1] - 2021-12-07 ### Added - `get_conversion_functions` on the level of `Converter` ### Changed - computation of all available jobs in `Application` ### Removed - `get_all_conversions` on the level of `Annotator` ## [0.1.0] - 2021-11-16 ### Added - Added conda environment files [#35](https://github.com/RECETOX/MSMetaEnhancer/pull/35) - Usage of IDSM SPARQL for PubChem service [#25](https://github.com/RECETOX/MSMetaEnhancer/pull/25) - Added logging and quantitative progress of annotation process [#22](https://github.com/RECETOX/MSMetaEnhancer/pull/22) - Generalised requests to obtain multiple values at once [#20](https://github.com/RECETOX/MSMetaEnhancer/pull/20) - Added asynchronous requests [#15](https://github.com/RECETOX/MSMetaEnhancer/pull/15)