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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Belgium
On 12 Oct 2012, at 08:09, paul.czodrow...@merckgroup.com 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.
>
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