boronates from aryl R-groups (perhaps to calculate R-group fingerprints,
> etc) - then you should map the aryl carbon on both sides instead:
>
> reaction_smarts = "[c:1][B;R0](O)O>>[*:1]"
>
> In either case you probably want to deduplicate products (the boronic
>
Hi All,
I don't know why I'm struggling so much with this, as it seems like it
should be pretty straight forward. I'm trying to add some additional
deprotection smirks to a data-cleaning python script and I'm not having
success with the new reactions actually transforming my reactants to
will remain unchanged after the minimization.
Cheers,
p.
On 09/27/2017 08:43 PM, Katrina Lexa wrote:
Hi Paolo,
Thanks so much for this suggestion (ages ago now). Based on Francois’
suggestion and your suggestion I have cobbled together a script that seems
like it ought to work to apply position
.
On 07/26/17 17:32, Katrina Lexa wrote:
Thanks Greg!
Thanks Francois for your response.
Where I’m struggling is with generating locally restrained conformations.
Essentially, my question is about this line of code:
ff.MMFFAddPositionConstraint(1, 0.3, 1.0e5)
My reading of the code page
community!
On Mon, Jul 24, 2017 at 10:45 PM, Katrina Lexa <kl...@umich.edu> wrote:
>
> I'm relatively new to RDKit, so I apologize for what may be a silly
> question. I'd like to generate a set of local minimum conformations around
> my input conformation, using a set of defined flat
Hi All,
I'm relatively new to RDKit, so I apologize for what may be a silly
question. I'd like to generate a set of local minimum conformations around
my input conformation, using a set of defined flat bottom potentials (0.2,
0.6, 1.0, and 1.4), in order to better compare my bound conformation
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