Re: [Rdkit-discuss] minor reaction bug

2013-04-11 Thread Jameed Hussain
Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] minor reaction bug Hi Jameed, On Wed, Apr 10, 2013 at 9:07 AM, Jameed Hussain wrote: > > Just noticed this bug in the reaction functionality. I want to apply > the following transform: > > [*:1]c1ccc([*:2])o1&g

Re: [Rdkit-discuss] minor reaction bug

2013-04-10 Thread Greg Landrum
Hi Jameed, On Wed, Apr 10, 2013 at 9:07 AM, Jameed Hussain wrote: > > Just noticed this bug in the reaction functionality. I want to apply the > following transform: > > [*:1]c1ccc([*:2])o1>>[*:1]c1ccc([*:2])cc1 > > To the following reactant: > > Cc1ccc(CC)o1 > > Code: > > In [1]: from rdkit impo

[Rdkit-discuss] minor reaction bug

2013-04-10 Thread Jameed Hussain
Hi, Just noticed this bug in the reaction functionality. I want to apply the following transform: [*:1]c1ccc([*:2])o1>>[*:1]c1ccc([*:2])cc1 To the following reactant: Cc1ccc(CC)o1 Code: In [1]: from rdkit import Chem In [2]: from rdkit.Chem import AllChem In [3]: rxn = AllChem.ReactionFromS