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**Describe the solution you'd like**
Galaxy for CompChem and Cheminformatics set up on the ilifu research compute using CloudMan.
**Somethings that need attending to**
- [ ] Galaxy must run on …
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**Is your feature request related to a problem? Please describe.**
This molecular descriptor will add a feature in the Descriptor class- 'AromaticProportion'. This feature is not inbuilt in rdkit. We…
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Hi Pat,
Thank you for sharing about [NVIDIA RAPIDS](https://practicalcheminformatics.blogspot.com/2020/06/wicked-fast-cheminformatics-with-nvidia.html) with some use cases to leverage GPU computing…
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SMARTS are already in many chemistry frameworks, such as CDK, babel, chemaxon etc.
Instead of SIMILES use SMARTS.
Example:
https://github.com/openbabel/openbabel/blob/master/data/SMARTS_InteLigan…
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Hello,
I attempted to install the nodes as described in the README.md, but unfortunately, they do not appear in KNIME. The category 'uncategorized' briefly appears upon startup, then vanishes and the …
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splitting #5 into two tickets.
Come up with categorisation of discriptors.
Come up with a clever way to store these categorisations.
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I am using jchempaint in web application. and i am passing load parameter to EditorApplet. for this i am giving complete path of .mol file to the load parameter value.
ex:
i am getting error like thi…
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It would be useful to add more kinds of rotations / transformations:
https://github.com/smparker/orient-molecule
Perhaps this could initially be a good Python plugin script...
- **rotations**
…
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`Scikit-chem` is designed to make doing cheminformatics things easier. We should provide wrappers for proprietary libraries. A good example of this would be the already implemented `ChemAxonStandard…
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Thank you for your repo. It is very interesting that your repo can do more than one target. If possible, please add some examples or introductions to replicate your paper.