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 I can do a
> longer (but still brief) description.No, what I need is to read the fine manual more carefully. Specifically, the part where Chem.FindMolChiralCenters(m) returns a list instead of modifying its argument in place. Thanks and apologies for the noise -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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