Dear all,
I would like to know if you have an idea on how to determine the "real"
fragment count in a molecule. I mean find one fragment with priority and remove
it from the molecule and continue until the molecule was empty.
the complex part is related to the proper enumaration of linear or branched
alkaned substituants:
iso_Bu, iso_Pr, ter_Bu, 2_Bu, CH2, CH2CH2, CH2CH2CH2, CH2CH2CH2CH2, CH3, CH3,
Et, Pr, Bu
here few examples:
Pentylamine, CCCCCN => CH2:1 & Bu:1 & NH2:1
Isopropyl Palmitate, CCCCCCCCCCCCCCCC(=O)OC(C)C => Bu:1 & iso_Pr:1 &
CH2CH2CH2:1 & COO:1 & CH2CH2CH2CH2:2
Di-2-Ethylhexyl Ether, CCCCC(CC)COCC(CC)CCCC => CH2:2 & CH:2 & Bu:2 & Et:2 & O:1
?any idea ?
Dr. Guillaume GODIN
Principal Scientist
Chemoinformatic & Datamining
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645
MOBILE +41 (0)79 536 1039
Firmenich SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
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