Re: [Rdkit-discuss] neutralize charges

[Hans De W. <ha...@si...>]

Dear all, Andrew and Paul,

I have created a short Wiki page with example code at http://code.google.com/p/rdkit/wiki/NeutralisingCompounds

I hope it is useful.

Hans

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On 12 Oct 2012, at 08:09, pau...@me... wrote:

>>>> Is there anything in RDKit to neutralize charges, like what
>>>> Corina does with the 'neu' option? Quoting from the
>>>> Corina documentation:
>>>> 
>>>> 
>>>>    • The new option -d neu neutralizes formal
>>>>    charges at acids, alcoholates, and basic nitrogens
>>>>    by adding or removing protons. Often it is useful
>>>>    to have all molecules of a database in the same
>>>>    protonation state.
>>>> 
>>>> This feels like a set of simple structure transformations.
>