Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[0.4.2]

Changed

Updated pubchem_lookup. Speed up and improved reliability by only searching each unique compound name once #18.

0.4.1 - 2023-02-06

Fixed

Fixed bug in PubChem formula-based search.

0.4.0 - 2023-02-03

Changed

removed network creation functions which have meanwhile been incorporated in matchms
switch default id fieldname form "spectrumid" to "spectrum_id" (matchms > 0.14.0)
adapt test to new Scores object design (matchms > 0.18.0)

0.3.0 - 2021-12-19

Added

allowed_difference argument for pubchem search to include known, common mass differences into the pubchem search (e.g. water or NH4) to compensate missing adduct information #12

Changed

exchange print against logging statements in pubchem search #12
raise needed matchms version to newest version 0.11.0 which includes logging #12

0.2.3 - 2021-07-15

Fixed

Minor bug with string to float conversion for pubchem provided mass #9

0.2.2 - 2021-04-15

Added

Option to do PubChem search on both parent mass estimate and precursor_mz #8

0.2.1 - 2021-02-24

Added

Split network creation into create_network and create_network_asymmetric #5
Refactored dilate_cluster #5
Add extract_networking_metadata #6

0.2.0 - 2021-02-24

Added

Tests for create_network #3

Changed

Refactored create_network function to work with queries != references #3

0.1.0 - 2021-02-16

Added

This is the initial version mostly taken from https://github.com/iomega/spec2vec_gnps_data_analysis