[phenixbb] atom vdW dictionary for Python

[Pavel Afonine]

Hi Dave,

this is what's used in cctbx for mask calculation:

cctbx_project/cctbx/eltbx/van_der_waals_radii.py

Pavel


On 7/11/15 02:10, David Shin wrote:
> Hi -
>
> I'm writing a Python script to measure the volume of pockets within 
> protein structures - plus extra bells and whistles... thus a custom job.
>
> I was wondering just for speed, if someone could point me to values 
> for van der Waals radii that are somewhat agreed upon for protein 
> atoms, or if there is some dictionary already made that someone could 
> point to that resides in phenix or some other structural biology 
> package that would be ok for me to copy/use.
>
> Thanks,
>
> Dave