Re: [Rdkit-discuss] How to find the idx of hydrogens bonded to a specific atom

[Dimitri M. <dm...@bm...>]

On 10/13/2016 12:12 PM, Paul Emsley wrote:

> Are you sure? I use HasSubstrMatch to match hydrogens.

Perhaps this
http://www.mail-archive.com/rdk...@li.../msg05897.html
may be useful?

If OP's looking at crystal structures, they're likely dealing with pdb
data model where all hydrogens are explicitly present and indexed. I
wonder if they stay that way throughout the steps leading to (and past)
the smarts match.

-- 
Dimitri Maziuk
Programmer/sysadmin
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu