v7.19.0

7.19.0 (2023-10-16)

Features

• mfs-deconvolution: improve speed (e1ac88e)

v7.18.0

7.18.0 (2023-10-13)

Features

• mfs-deconvolution: return a function that allows to calculate filteredReconstructed (bfe5bd5)

v7.17.0

7.17.0 (2023-10-11)

Features

• mass-fragmentation: add molecules with same mass (e3cd1b7)
• mass-fragmentation: rename getMasses to groupByMZ (642c96e)

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)