John suggest this list of SMARTS recently:
http://www.daylight.com/meetings/emug00/Sayle/pkapredict.html
And Nina mentioned code in AMBIT for SMIRKS to do the job...
Egon
On Fri, Feb 17, 2017 at 2:51 PM, Rajarshi Guha <[email protected]>
wrote:
> 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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--
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
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ORCID: 0000-0001-7542-0286
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