I was trying to find an algorithm that's able to work out implicit valance.
So I was reading through the implicit valance and one of the bits I don't
get is how the implicit valance of something like the PCl5 would be covered
by the rules listed there, would you be able to explain that to me?
Eva
On 20 January 2015 at 13:39, Noel O'Boyle <baoille...@gmail.com> wrote:
> Sounds about right. It is used just for the first atom.
>
> Note that this is a general implicit valence model. Really each of the
> various file formats that support implicit valence has its own
> implicit valence model which should instead be used. This hasn't been
> implemented yet, except I think for SDF files, where a long switch
> statement is instead used to set the number of implicit hydrogens in a
> single pass through a molecule.
>
> Do you mind saying what is the reason you're interested in this?
>
> Regards,
> - Noel
>
> On 16 January 2015 at 17:44, Eva Lacy <e...@lacy.ie> wrote:
> > Hi,
> >
> > I'm reading through the code to try and understand how the implicit
> valance
> > thing works,
> > as far as I understand it, it's a custom implementation of smarts, it
> reads
> > through the IMPVAL patterns and when it finds the right match it uses the
> > number after the pattern as the implicit valance. It goes through the
> whole
> > lot of them so whatever the last match is will be used to define it's
> actual
> > valance.
> > Is that a good understanding?
> >
> > Is the implicit valance used for all the atoms matched by the SMARTS or
> just
> > the first atom?
> >
> > Eva
> >
> >
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