OB doesn't. According to my colleague Daniel Lowe, only Indigo in the open
source world, but ChemAxon, ChemDraw, Accelrys Draw, Pipeline Pilot, etc.
all do it.
- Noel
On 10 June 2014 23:14, Rudesh.AZ <rudesh.toofa...@arzeda.com> wrote:
> Hi,
>
> Does Openbabel have the capability to map the atoms in a reaction SMILES
> string? If not, do you know of any other programs that could do this ,
> preferably on the command line.
>
> example:
> CC(Cl)=O.CO>>COC(C)=O
> becomes
>
> [CH3:1][C:2]([Cl:3])=[O:4].[CH3:5][OH:6]>>[CH3:5][O:6][C:2]([CH3:1])=[O:4]
>
> More useful would be the ability to map explicit hydrogens too.
>
>
> Many thanks,
>
> Rudesh
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/Atom-mapping-for-Reaction-SMILES-tp4657517.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
>
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