Re: [Open Babel] add hydrogens appropriate for pH

[Chris S. <sw...@ma...>]

Thanks Geoff, I don't suppose the rules are in a user editable form?

Cheers

Chris

Sent from Chris's iPhone

> On 18 Nov 2016, at 00:01, Geoffrey Hutchison <geo...@gm...> wrote:
> 
>> No matter how acid I set the pH aniline (pKa 4.6) is never protonated
> 
> It's not a general model of pH-dependent protonation. It has a set of rules, particularly for amino acids.
> 
> For more accurate pKa determination, you'll probably want semiempirical quantum calculations or a more complete model. Several people have suggested interest and I've given them some pointers, but no contributions yet. (It's not trivial.)
> 
> -Geoff
>