Hi Josh,
Thanks for your quick reply. But, sorry, I want to set atom properties, not
molecule properties. Like,
atom = m.GetAtomWithIdx(5)
atom.SetProp('my_property', 'value_of_my_property')
I want to save this property associated with each atom.
Regards,
Hitesh Patel
On Fri, Jul 3, 2015 at 3:41 PM, Campbell J.E. <[email protected]> wrote:
> Hi Hitesh
>
>
>
> I use the PropertyMol object to save molecules with properties, setting a
> property for a molecule is fairly simple,
>
>
>
> m.SetProp("_Name",”mol_name")
>
>
>
> for m in mol_lst:
>
> pm = AllChem.PropertyMol(m)
>
> pm.SetProp("_Name", name)
>
> pm.SetProp("_Energy", None)
>
> dump_list.append(pm)
>
> cPickle.dump(dump_list, open(p_name, "w+"))
>
>
>
> Then something like this will allow you to act on the molecules again.
>
>
>
> mol_list = cPickle.load( open(p_name, "rb" ) )
>
>
>
> Hope this helps.
>
>
>
> Josh Campbell
>
>
>
> *From:* Hitesh Patel [mailto:[email protected]]
> *Sent:* 03 July 2015 14:21
> *To:* [email protected]
> *Subject:* [Rdkit-discuss] Save files with new atom properties and read
> again
>
>
>
> Hi there,
>
> I am new to RDkti.
>
> Is there a way to save custom property for each atoms and save that to any
> file format and use it again?
>
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