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Add molmass #69

Merged
merged 1 commit into from
Oct 8, 2024
Merged

Add molmass #69

merged 1 commit into from
Oct 8, 2024
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covracer
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@covracer covracer commented Oct 8, 2024

molmass is awesome because it makes calculating molecular mass easy. Quick example of a 4-nucleotide, single-stranded RNA:

In [3]: molmass.Formula('ssrna(AUGC)')
Out[3]: Formula('((C10H12N5O6P)(C9H12N3O7P)(C10H12N5O7P)(C9H11N2O8P)H2O)')

In [4]: molmass.Formula('ssrna(AUGC)').spectrum(min_intensity=0.1).dataframe()
Out[4]: 
             Relative mass  Fraction  Intensity %          m/z
Mass number                                                   
1303           1303.177109  0.582934   100.000000  1303.177109
1304           1304.179800  0.281254    48.247964  1304.179800
1305           1305.182090  0.101234    17.366297  1305.182090
1306           1306.184457  0.027016     4.634415  1306.184457
1307           1307.186735  0.006120     1.049916  1307.186735
1308           1308.189025  0.001195     0.205047  1308.189025

lmmentel
lmmentel approved these changes Oct 8, 2024
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Thanks!

@lmmentel lmmentel merged commit 2cc470e into lmmentel:master Oct 8, 2024
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@covracer covracer deleted the patch-1 branch October 10, 2024 23:24
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@covracer @lmmentel