Thanks Greg. Adjusted accordingly.
On 22/06/2016 09:38, Greg Landrum wrote:
Hi Tim,
The below doesn't do what you think it does:
On Wed, Jun 22, 2016 at 10:29 AM, Tim Dudgeon <tdudgeon...@gmail.com
<mailto:tdudgeon...@gmail.com>> wrote:
This line:
AllChem.AddHs(mol1)
returns a new molecule with Hs added, it does not actually modify mol1.
The consequence of that is that this:
cids = AllChem.EmbedMultipleConfs(mol1, numConfs=500,
maxAttempts=1000, pruneRmsThresh=0.1,
useExpTorsionAnglePrefs=True, useBasicKnowledge=True,
useRandomCoords=True, enforceChirality=True, numThreads=0)
Is still working on a molecule without Hs and will not give the best
conformations.
-greg
------------------------------------------------------------------------------
Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San
Francisco, CA to explore cutting-edge tech and listen to tech luminaries
present their vision of the future. This family event has something for
everyone, including kids. Get more information and register today.
http://sdm.link/attshape
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
