Greg,
Thank you very much.
Yingfeng
On Fri, May 31, 2013 at 4:14 AM, Greg Landrum <[email protected]>wrote:
>
> On Fri, May 31, 2013 at 7:53 AM, Yingfeng Wang <[email protected]> wrote:
>
>>
>> I think I need to add masses of all atoms for getting the mass of the
>> whole fragment. Am I right?
>>
>
> It's better to just use the built in functionality:
>
> In [2]: m = Chem.MolFromSmiles('c1ccccc1')
>
> In [3]: from rdkit.Chem import Descriptors
>
> In [4]: Descriptors.MolWt(m)
> Out[4]: 78.11399999999999
>
> -greg
>
------------------------------------------------------------------------------
Get 100% visibility into Java/.NET code with AppDynamics Lite
It's a free troubleshooting tool designed for production
Get down to code-level detail for bottlenecks, with <2% overhead.
Download for free and get started troubleshooting in minutes.
http://p.sf.net/sfu/appdyn_d2d_ap2
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
