matchmsextras - 0.4.2

matchmsextras 0.4.2

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

- Python
Published by florian-huber almost 3 years ago

matchmsextras - 0.4.1

matchmsextras 0.4.1

Fixed

• Fixed bug in PubChem formula-based search.

- Python
Published by florian-huber over 3 years ago

matchmsextras - 0.4.0

matchmsextras 0.4.0

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 tests to new Scores object design (matchms > 0.18.0)

- Python
Published by florian-huber over 3 years ago

matchmsextras - 0.3.0

matchmsextras 0.3.0

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

- Python
Published by florian-huber over 4 years ago

matchmsextras - 0.2.3

Fixed

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

- Python
Published by florian-huber almost 5 years ago

matchmsextras - 0.2.2

Added

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

- Python
Published by florian-huber about 5 years ago

matchmsextras - 0.2.1

Continuing the refactoring and make more functions available and/or usable with matchms.Scores as input.

Added

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

- Python
Published by florian-huber over 5 years ago

matchmsextras - 0.2.0

Added

• Tests for create_network #3

Changed

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

- Python
Published by florian-huber over 5 years ago

matchmsextras - 0.1.0

Initial version of matchms_extras. This code was used for analysis and plots of this article: https://doi.org/10.1371/journal.pcbi.1008724

- Python
Published by florian-huber over 5 years ago