Hi Greg,
> Correct, relative (or other forms of enhanced) stereochemistry is not
> possible. It's worth talking about how to deal with this, but it's
going to be
> "more than a little bit" of work, I suspect.
I suspect so, too!
> The conversation about representation of and handling of enhanced
On Wed, Apr 3, 2013 at 9:15 AM, James Davidson wrote:
>
>> If you call the reaction with non-chiral starting material, you get
> non-chiral
>> ouput:
>>
>> In [20]: rxn3 = AllChem.ReactionFromSmarts("[C@@:1]>>[C@@:1]")
>>
>> In [21]: ps = rxn3.RunReactants((Chem.MolFromSmiles('FC(Cl)(Br)I'),))
>>
Hi Greg
>
> I should have provided a bit more context around what the current
behavior
> is, or at least what it's supposed to be. Sorry I forgot that.
My fault - I should have (re)read the manual (I thought it seemed a bit
familiar..!)
> Currently, when creating a reaction from rxnSMARTS,
inv
Hi James,
Thanks for the feedback.
On Tue, Apr 2, 2013 at 10:15 PM, James Davidson wrote:
>
>> So... the question to you guys: How should stereochemistry
>> inversion/retention/loss be indicated in Reaction SMARTS?
>
> Good question – and let me be the first to jump in, feet first, without
> thi
Hi Greg,
> I've got a question for the community about how chirality should be
handled in reactions.
> This morning I managed to fix one of the outstanding reaction
stereochemistry problems in the RDKit: the loss of chirality when one
bond to a stereocenter is to an unmapped atom. Here's a qui
Dear all,
I've got a question for the community about how chirality should be
handled in reactions.
This morning I managed to fix one of the outstanding reaction
stereochemistry problems in the RDKit: the loss of chirality when one
bond to a stereocenter is to an unmapped atom. Here's a quick dem
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