-
> *From:* Brian Kelley [fustiga...@gmail.com]
> *Sent:* 30 March 2017 17:59
> *To:* Stephen Roughley
> *Cc:* RDKit Discuss (rdkit-discuss@lists.sourceforge.net)
> *Subject:* Re: [Rdkit-discuss] RDKit Reaction gives disconnected
> components
>
> Correction here, you are not maki
Steve
From: Brian Kelley [fustiga...@gmail.com]
Sent: 30 March 2017 17:59
To: Stephen Roughley
Cc: RDKit Discuss (rdkit-discuss@lists.sourceforge.net)
Subject: Re: [Rdkit-discuss] RDKit Reaction gives disconnected components
Correction here, you are not maki
Correction here, you are not making two products because you are grouping
the results ala:
>>> rxn = AllChem.ReactionFromSmarts("([C:1][*][N:2])>>([C:1].[N:2])")
>>> prods = rxn.RunReactants([Chem.MolFromSmiles("FC1ON1I")])
>>> Chem.MolToSmiles(prods[0][0])
'CF.NI'
However, it appears that
I have a feeling you may need to make two reactions. Let's consider a dirt
simple case:
>>> rxn = AllChem.ReactionFromSmarts("[C:1][N:2]>>[C:1].[N:2]")
>>> prods = rxn.RunReactants([Chem.MolFromSmiles("CN")])
>>> Chem.MolToSmiles(prods[0][0])
'C'
>>> Chem.MolToSmiles(prods[0][1])
'N'
>>>
Dear Greg/RDKitters,
This may be user error, or misunderstanding of rSMARTS, so can anyone throw
some light on the following behaviour?
First example works as expected - there are 2× Ph in m4, so we end up with
2×2×2 copies of the expected product:
5 matches
Mail list logo