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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