v0.4.1

What's Changed

• WIP:Upgraded some libraries - specifically matchms by @acquayefrank in #157
• updated version and changelog by @hechth in #159

New Contributors

• @acquayefrank made their first contribution in #157

Full Changelog: v0.4.0...v0.4.1

v0.4.0

What's Changed

• Update IDSM SPARQL queries to achieve better performance by @galgonek in #152
• Switched to poetry and added additional converters by @hechth in #155

New Contributors

• @galgonek made their first contribution in #152

Full Changelog: v0.3.0...v0.4.0

v0.3.0

[0.3.0] - 2023-05-12

Added

• general class Data for input handling #141
• DataFrame class to read and handle tabular metadata input #141
• implementation of blocking time in PubChem #145

Changed

• Spectra class is an instantiation of Data class #141
• fix throttling freezing the app #144

Removed

• retired NLM (ChemIDplus) service #140

v0.2.5

What's Changed

• Fix Circuit Breaker pattern in python 3.9; fix skipping async tests by @maximskorik in #124
• Fix Publish to PyPi action by @maximskorik in #125
• Update package version by @maximskorik in #127
• Minor fixes to bibliography by @csoneson in #128
• Release 025 by @hechth in #130

New Contributors

• @csoneson made their first contribution in #128

Full Changelog: v0.2.4...v0.2.5

v0.2.4

[0.2.4] - 2022-08-30

Changed

• escaping of single quotes in IDSM arguments #102
• unified environment and packaging management #115
• apply circuit breaker pattern in WebConverter #113

Removed

• removed test case from curator which fails in matchms > 0.14 [#112](#112

v0.2.3

[0.2.3] - 2022-05-12

Added

• KEGG ID conversions support to BridgeDB service #101

Changed

• double quotes to single quotes in IDSM #102

v0.2.2

[0.2.2] - 2022-04-27

Added

• introduced error level into logging #95
• logging of unknown errors in Annotator #90

Changed

• the log file is now written continuously during annotation and the metrics added at the end of the file #92

What's Changed

• Log unknown errors by @xtrojak in #91
• Enabled CI for all platforms by @hechth in #97
• Store logs during annotation by @xtrojak in #96
• Create publish_pypi.yaml by @hechth in #98
• Update to version 0.2.2 by @hechth in #100

Full Changelog: v0.2.1...v0.2.2

v0.2.1

[0.2.1] - 2022-04-05

Added

• try-finally block to ensure the Monitor thread is always terminated #86

Changed

• improved parsing of PubChem responses #84

v0.2.0

[0.2.0] - 2022-03-19

Added

• BridgeDB supporting conversion of several database IDs #76
• ComputeConverter class for conversions based on computation instead of querying #75
• ConverterBuilder which validates and initialises converters #75
• reintroduced PubChem service using direct REST web interface #76

Changed

• reorganised Converter class to support computation approach #75
• renamed PubChem service to IDSM to avoid confusion #73

v0.1.3

[0.1.3] - 2022-02-15

Added

• multidict package requirement
• tracking of attributes validation in log #68
• CIR: Inchi -> SMILES conversion #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
• support ISOMERIC_SMILES and CANONICAL_SMILES in PubChem instead of generic SMILES #67