Make use of isotope label information in InChi values in transition lists and .msp files#3230

Open

bspratt wants to merge 15 commits intomasterfrom Skyline/work/20241102_use_InChi_labels

+459-92

Commits on Nov 19, 2024

Sometimes isotope label information can be found in InChi descriptions, e.g. the "1D3" in "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3" which tells us that three of the hydrogens in C8H8O ar…
bspratt
committed
Merge remote-tracking branch 'remotes/origin/master' into Skyline/work/20241102_use_InChi_labels
bspratt
committed

Commits on Nov 20, 2024

Merge branch 'master' into Skyline/work/20241102_use_InChi_labels
bspratt
authored

Commits on Nov 21, 2024

Commits on Nov 22, 2024

Merge branch 'master' into Skyline/work/20241102_use_InChi_labels
bspratt
authored

Commits on Nov 23, 2024

Deal with another variant of values expressed in .MSP file comments
bspratt
committed

Commits on Nov 25, 2024

Merge branch 'master' into Skyline/work/20241102_use_InChi_labels
bspratt
authored

Commits on Dec 10, 2024

Merge branch 'master' into Skyline/work/20241102_use_InChi_labels
bspratt
authored

Commits on Dec 11, 2024

Merge branch 'master' into Skyline/work/20241102_use_InChi_labels
bspratt
authored

Commits on Jan 4, 2025

Merge branch 'master' into Skyline/work/20241102_use_InChi_labels
bspratt
authored

Commits on Jan 13, 2025

Merge branch 'master' into Skyline/work/20241102_use_InChi_labels
nickshulman
authored

Commits on Jan 21, 2025