Re: [Rdkit-devel] Keeping coordinates of explicit hydrogen atoms

[JW F. <fe...@dn...>]

Found the solution:
    suppl = Chem.SDMolSupplier(infile, removeHs=False)

JW

___________________
JW Feng, Ph.D.
Denali Therapeutics Inc.
201 Gateway Blvd. South San Francisco, CA 94080 | (650) 270-0628

On Thu, Oct 8, 2015 at 10:30 PM, JW Feng <fe...@dn...> wrote:

> Hi,
>
> I am using "suppl = Chem.SDMolSupplier(infile)" to read a SD file
> containing molecules with 3D coordinates for explicit hydrogen atoms. Upon
> retrieving a mol from suppl, the explicit hydrogen atoms are suppressed and
> 3D coordinates were lost. Is there a way to keep explicit hydrogen atoms
> and their coordinates when using Chem.SDMolSupplier()?
>
> Thanks,
>
> JW
> ___________________
> JW Feng, Ph.D.
> Denali Therapeutics Inc.
> 201 Gateway Blvd. South San Francisco, CA 94080 | (650) 270-0628
>