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.
- Updated pubchem_lookup. Speed up and improved reliability by only searching each unique compound name once #18.
0.4.1 - 2023-02-06
- Fixed bug in PubChem formula-based search.
0.4.0 - 2023-02-03
- 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
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
- 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
- Minor bug with string to float conversion for pubchem provided mass #9
0.2.2 - 2021-04-15
- Option to do PubChem search on both parent mass estimate and precursor_mz #8
0.2.1 - 2021-02-24
- Split network creation into
create_network
andcreate_network_asymmetric
#5 - Refactored
dilate_cluster
#5 - Add
extract_networking_metadata
#6
0.2.0 - 2021-02-24
- Tests for
create_network
#3
- Refactored
create_network
function to work with queries != references #3
0.1.0 - 2021-02-16
- This is the initial version mostly taken from https://github.com/iomega/spec2vec_gnps_data_analysis