Re: [OpenBabel-Devel] IMPVAL

2015-01-21 Thread Eva Lacy
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

Re: [OpenBabel-Devel] IMPVAL

2015-01-20 Thread Noel O'Boyle
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 SD