7). The calculated
> values of nconf20 is between 0-40 but with 95% between 0-3. Since nConf20
> for majority of molecules is between 0-3, I am concerned on the usage of
> nconf20 as the main descriptor. Could you please comment on that?
>
> Thanks,
> Ali
>
> On Wed, A
)
(where 737 is an integer constant of your choice, but not -1).
Richard
On Tue, Aug 28, 2018 at 12:55 PM Richard Cooper <
richardiancooper+rdkitdisc...@gmail.com> wrote:
>
> Hi Ali,
>
> Sorry I missed your email.
>
> The behaviour you describe is correct, due to a rand
-
> Check out the vibrant tech community on one of the world's most
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> https://l
viewer.jupyter.org/gist/ptosco/cd175166d2a44e223d4e559a2f310287
>
> Cheers,
> p.
>
>
> On 07/01/16 16:25, Richard Cooper wrote:
>
> Hi RDKitters,
>
> Asking for a friend.
>
> The example below using the given molecule and EmbedMultipleConfs returns
> an emp
Hi RDKitters,
Asking for a friend.
The example below using the given molecule and EmbedMultipleConfs returns
an empty list without throwing anything or producing any warnings. I've got
quite a few smiles that fail in the same manner, but can't see any obvious
pattern. It might be related to chira
> With regards to the memory leak, this is poor programming not
> an RDKit issue, anyone know why I can't seem to delete the
> ROMol mol? The compiler throws up an error when I do. Is this
> even a memory leak or is the memory being sucked up by the
> conformations, because it seems like a lot.
Hi
This might be helpful - a rather dull python script for testing lots
of different orderings of reactants and templates.
On Wed, Aug 17, 2011 at 9:42 AM, Richard Cooper
wrote:
> Dear Greg,
>
> Patch attached (to be applied in the GraphMol/ChemReactions folder).
>
#!/usr/bin/python
Richard,
>
> On Tue, Aug 16, 2011 at 10:35 PM, Richard Cooper
> wrote:
>
>>
>> I've made a patch and some tests against 2011_03_2 to implement all
>> these cases - but best to discuss here first whether the spec above is
>> right.
>
>
>
> Th
> One additional note: I would not trust the current code to get this stuff
> right. Here's an example:
rxn2 = AllChem.ReactionFromSmarts(
'[C@H:1]([Cl:2])([Br:3])[I]>>[C@@H:1]([Cl:2])([Br:3])F')
ps =rxn2.RunReactants((Chem.MolFromSmiles('[C@H](Cl)(Br)I'),))
Chem.MolToSmiles(ps
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