Hi, I have a situtation where I start from an InChI for a molecule in salt
form, and after stripping the salt, I would like to obtain the neutral form.
An example is starting from
InChI=1S/C16H25N5O15P2.2Na/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16;;/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19);;/q;2*+1/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16?;;/m1../s1
I can use ConnectivityChecker to get the largest component. But this has a
charge of -2, with the phosphate groups missing a proton.
Is there a convenience method to neutralize this molecule by adding protons
appropriately?
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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