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

2015-10-08 Thread JW Feng
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 wrote: > Hi, > > I am using "suppl = Chem.SDMolSup

[Rdkit-devel] Keeping coordinates of explicit hydrogen atoms

2015-10-08 Thread JW Feng
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