Hi Dimitri,
On Tue, Sep 30, 2014 at 1:48 AM, Dimitri Maziuk dmaz...@bmrb.wisc.edu
wrote:
Hi guys,
could someone who knows chemistry (I don't) tell me if I'm completely
off the mark here?
Attached sdf is D-alanine downloaded from pubchem. Also from pubchem,
copied from the same cid 71080
On 09/30/2014 08:29 AM, Greg Landrum wrote:
...
If you'd like to see the R/S tags, you can do something like this:
In [*2*]: m = Chem.MolFromMolFile('./71080.sdf')
In [*3*]: Chem.FindMolChiralCenters(m)
Out[*3*]: [(3, 'R')]
If you want more detail about the CW/CCW thing, let me know and
Hi guys,
could someone who knows chemistry (I don't) tell me if I'm completely
off the mark here?
Attached sdf is D-alanine downloaded from pubchem. Also from pubchem,
copied from the same cid 71080 page is the inchi string:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
(it's also
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