Hi Greg,
On 25 January 2013 04:36, Greg Landrum <greg.land...@gmail.com> wrote:
>
> That's pretty much what I would do. Fortunately, you don't have to
> code it, because it's already there:[1]
>
[1] Incidentally, I love being given that answer :)
>
> In [6]: [Chem.MolToSmiles(x,True) for x in pieces]
> Out[6]: ['[1*]O', '[2*]C', '[6*]CC']
>
>
Out of pedantry, why do some labels *not* have a numeric label (using
2012_12_1)? All atoms have a numeric id; so the label should all be
attached to a numeric label e.g.
mols = [ Chem.MolFromSmiles('CC(=O)CN(C)C'),
Chem.MolFromSmiles('c1ccccc1C(=O)CN(c1ccccc1)C'),
Chem.MolFromSmiles('COC(=O)CN')]
if MCS.FindMCS(mols).smarts:
core = Chem.MolFromSmarts(MCS.FindMCS(mols).smarts)
for m in mols:
chains = Chem.ReplaceCore(m,core,labelByIndex=True)
print "chains", Chem.MolToSmiles(chains, True)
Gives:
chains [*]C.[2*]C.[2*]C
chains [*]c1ccccc1.[2*]C.[2*]c1ccccc1
chains [*]OC
Now, where is the number label on each first entry? Not a big deal of
course, but wrecks havoc with my regex.
Also should these lists be uniquified or not? Take a look at the first
example (e.g. [2*]C.[2*]C)?
Thank-you,
JP
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