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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/wind22zhu/BioMedR
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/pcastellanoescuder/fobitools
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Hi,
Was there a recent upgrade on the GROMACS tool available on [https://cheminformatics.usegalaxy.eu/].
The final production simulation tab seems to be a duplication of the NPT simulation. Please h…
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The weight matrices `W_a` and `W_b` in the attention layer are not mentioned in the paper, but present in the code. I am not so familiar with attention layers, but I was wondering if I missed somethin…
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**Describe the bug**
The MDL and SDF export for xtb currently only exports the atom types and connections between atoms, the bond tables are all set to "1" which means single bond. That will lead to …
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Really excited for what graph data science will bring to the table!
Would it be possible to add gds Python methods for frameworks like Deep Graph in order to perform `graph convolution neural netwo…
ghost updated
4 years ago
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**As a** researcher
**I want** InChI Keys to be calculated by the application when a Defined Compound is created
**So that** the InChIKey calculation will be standardized and not variable across res…
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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…
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Hi Arian,
I followed the installation instructions on README and when I try to import the package ```from pytorch3d.io import load_obj, save_obj```I ran into the following error:
```
ImportErro…
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First of all, thank you for creating this library and making it public! There is lots of useful data here.
We were recently wondering why our cheminformatics code was taking a seemingly unnecessari…