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Can I calculate point charge of the active site of an enzyme to be used in cluster model using ORCA.
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@avik-pal if you see anything awry setup-wise
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I wanted to use split reverse mode in order to compute pullbacks with array outputs. The only doc I found is
so I tried it but it fails on Julia 1.11:
```julia
julia> using Enzyme
julia…
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The paper mentions the theoretical ability to filter out restriction enzyme sites; is there a way to specify motifs to not output in the codon optimized sequence to avoid restriction enzyme sites?
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Hi,
Is it possible to configure custom enzymes?
Thanks
Maithy
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I read through the documentation and found that all the analysis were performed without secondary enzyme. The primary enzyme for my dataset is DpnII and the Secondary enzyme for my dataset is Csp6I. H…
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For the recently added Enzyme support via EnzymeRules we will need to extend CI and support to more backends
- [ ] AMDGPU -- should work
- [ ] oneAPI -- probably no-one has tried
- [ ] Metal -- p…
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From the series better late than never, this is a follow up to my previous ticket #1763 (part of the time it took me to respond was that by the time I was ready, new releases of Enzyme and LLVM came o…
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```julia
using Turing, Enzyme
@model function hmcmatrixsup()
return v ~ Wishart(7, [1 0.5; 0.5 1])
end
model_f = hmcmatrixsup()
rng = Turing.Random.default_rng()
alg = HMC(0.15, 7; adty…