Something is not quite clear to me in the remove salts functionality -
particularly the dontRemoveEverything flag.
Watch out for this case (everything removed):
>>> remover = SaltRemover()
>>> len(remover.salts)>1
True
>>> mol = Chem.MolFromSmiles('CC(=O)O.[Na]')
>>> res = remover.StripMol(mol)
>>> res.GetNumAtoms()
0
JP -- why does this return 0 ?! why is the CC(=O)O part stripped here?
dontRemoveEverything helps with this by leaving the last salt:
>>> res = remover.StripMol(mol,dontRemoveEverything=True)
>>> res.GetNumAtoms()
4
?? What are the atoms left here?
Many Thanks
Jean-Paul Ebejer
------------------------------------------------------------------------------
All of the data generated in your IT infrastructure is seriously valuable.
Why? It contains a definitive record of application performance, security
threats, fraudulent activity, and more. Splunk takes this data and makes
sense of it. IT sense. And common sense.
http://p.sf.net/sfu/splunk-d2d-c2
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
