v7.16.0

7.16.0 (2023-10-10)

Features

• mass-fragmentation: improve getDatabase filter options (#150) (2a8c5b8)

v7.15.0

7.15.0 (2023-10-10)

Features

• octochemdb: massSpectra queries returns the database (ace015d)

v7.14.0

7.14.0 (2023-10-10)

Features

• mass-fragmentation: select ionization kind (abb429b)
• mass-fragmentation: update openchemlib-utils (10737d8)

Bug Fixes

• mass-fragmentation: typos in getLabel function (#147) (7bc8dd2)

v7.13.1

7.13.1 (2023-10-06)

Bug Fixes

• mass-fragmentation: load correctly the datatabase of fragmentations (#145) (0bde65d)

v7.13.0

7.13.0 (2023-10-05)

Features

• allow to findMFs with negative atoms (d4fa5c5)

v7.12.0

7.12.0 (2023-09-28)

Features

• add kwTitles in activesOrNaturals (9fdb6be)
• octochemdb: Generalise mass spectra search (#142) (de90b45)

Bug Fixes

• mfs-deconvolution: difference was not correctly calculated (2f7d37b)

v7.11.3

7.11.3 (2023-09-04)

Bug Fixes

• emdb: correct documentation (3df769b)
• mass-fragmentation: correct documentation (539f924)

v7.11.2

7.11.2 (2023-09-04)

Bug Fixes

• fetchJSON use local test files (55f222e)
• octochemdb: .only in tests (a089f13)
• octochemdb: fetch local files for activesOrNaturals (39d3a89)
• octochemdb: missing package msw for tests (00cf005)
• octochemdb: retry if fetch fail (8489705)
• use limit in tests to avoid timeout (b2c102e)

v7.11.1

7.11.1 (2023-08-25)

Bug Fixes

• mass-fragmentation: ts-ignore for ionizationFragments (bef8b48)
• update all dependencies (c1aee41)

v7.11.0

7.11.0 (2023-08-25)

Features

• mass-fragmentation: limit reactions (ad5c902)

Bug Fixes

• mass-fragmentation: generate all combinations of ionization (efcc9dd)