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### Describe the workflow you want to enable
In many multioutput problems, for example in chemoinformatics, there are missing values in target values, because only some properties are actually measur…
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In response to https://github.com/ramnathv/htmlwidgets/issues/192, a sketcher canvas should be made.
I pencilled out a sketcher but for some reason the toolbar is not working. Not sure why. I need t…
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### Project URL
https://pypi.org/project/rdkit/
### Does this project already exist?
- [X] Yes
### New limit
30
### Update issue title
- [X] I have updated the title.
### Which…
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description
I am facing the following error trying to use Mordred in anaconda prompt.
The module was working fine last week and I did generate expected ouput.csv files with descriptors, but it is no…
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Hi!
W have added in our fork 3 more entities to the model.
Study ---n--> AssayGroup --n-->Metabolite --n--> MetaboliteSample.
Load and save into the database works fine....but unloading is not work…
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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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Most people in the OSM consortium need, at some point, to draw molecules. Typical uses of the drawings are i) conversion to pictures for sharing (e.g. in Github posts, papers), ii) analysis of the str…
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### Errors in introduction.md
* [403] [`https://doi.org/10.1021/CI025584Y`](https://doi.org/10.1021/CI025584Y) | Cached: Error (cached)
### Errors in graph.md
* [403] [`https://doi.or…
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Hi,
I'm not entirely sure, if this is the right place to discuss this. if not it would be great if someone could point me to the appropriate place.
I'm currently thinking about SBML IO and SBML Id…
tpfau updated
6 years ago
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Hi Kevin,
Not sure if this is exactly in scope, but Tim Cernak's group just published a great set of tutorials for programming applied to medicinal chemistry:
- the paper: https://pubs.acs.org/do…