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With the competition (#1) concluded and the winners announced (#18), they have been tasked with coming up with suggestions for new active compounds by using their developed models. These suggestions w…
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As far as I am aware Sire doesn't currently have data structures to describe virtual sites. Virtual sites are becoming more and more popular and are found in a growing number of topologies (e.g. GROMA…
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The tool, CiteSoft, already exists. The tool just needs to be merged into this project and needs some minor adjustments. This would be a tool for CFF creation, which would occur in the course of runni…
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### What would you like to see added?
- [ ] Use multilevel columns for resource columns
- Primary header: "Node"
- Secondary headers: "Availability" | "Limit"
- [ ] Carefully and clearly…
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When I ran "python gen_ARAE_ZINC.py", i get a empty "/result_"+model_name+"_%d.txt" file.
How can i get the generation smiles in final step?
Hope you could help me.
thank y…
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Thank you for writing this nice little package. It's satisfying to be able to solve a small problem without needing to pull in a big library.
One usage question I have is how to deal with isotopes …
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Making a separate ticket for the scoring aspect of this.
https://ui.test.transltr.io/main/results?l=Aggressive+Systemic+Mastocytosis&i=MONDO%3A0020333&t=0&r=623e2d02&q=246f5c17-fd36-4980-92fe-e8cf105…
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Based on the conclusions in #6 and related to #15, we would like to investigate rendering the isosurfaces without JSMol.
@samreid said
> Perhaps when @jonathanolson has some free time, he could he…
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Currently, fc_run uses HPCAligner for constructing the daligner jobs. It will be useful to build the logic for distributing the jobs without calling HPCAligner. This will be necessary if we like to …
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Configuration file: db_main.toml
Description: miRDB is an online database for miRNA target prediction and functional annotations.
```toml
[db_mirdb]
source_url = "http://mirdb.org/download/miRDB…