-
Try to prepare a component that allows to display 2D spectra.
The data that is generated and that should be displayed is present in the testcase:
https://github.com/cheminfo/nmr-displayer/blob/f…
-
-
Hello!
Can you tell me please is there a simple way to split molecules in IAtomContainers if .MOL file contains several molecules?
[1.MOL.txt](https://github.com/cdk/cdk/files/3701919/1.MOL.txt)
-
Because I need better sklearn support for my needs, I started to look at your implementation and punctually improved a couple of things.
You may want to have a look at my fork here: https://github.…
-
Just following your examples....
julia> FauxSpectra1 = randn(10,200);
julia> SNV = StandardNormalVariate(FauxSpectra1);
julia> Transformed1 = SNV(FauxSpectra1);
ERROR: MethodError: objects o…
-
Just having a look at some of the code (nice piece of work btw) and in `ClassicLeastSquares` (*) you have
```julia
Z = (Bias) ? hcat( repeat( [ 1 ], size( X )[ 1 ] ), X ) : X
return ClassicLeastS…
-
Is there a way to force the `S` matrix returned from MCRALS to be unimodal?
-
Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/biobakery/Maaslin2
Confirm the following by editi…
-
**Submitting author:** @olivertomic (Oliver Tomic)
**Repository:** https://github.com/olivertomic/hoggorm
**Version:** 0.12.0
**Editor:** @arfon
**Reviewers:** @jsgalan
**Author instructions**
Than…
-
Greetings from VUarrota
I'm getting a problem when installing a hyperChemoBridge in R (windows machine)
Looking at the error message, It seems that it tries to install in a folder with ‘Virgilio’ (ac…