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In the compare stage, the pipeline takes the top N structural hits based on their similarity to the target. This can be problematic because sometimes the user wants to maximize for the amount of input…
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https://doi.org/10.1101/137828
> Understanding the relationship between protein structure and function is a fundamental problem in protein science. Given a protein of unknown function, fast identif…
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I've started to compile on the [wiki ](https://github.com/OpenSourceTB/OSTB_Series_3/wiki/The-Surrounding-Chemical-Space) an overview of compounds which are structurally related to _OSTB Series 3_. I …
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Hello,
I was wondering if it would be possible to include alternative scores such as [M-score](https://doi.org/10.1093/bioinformatics/btw300) and [TM-score](https://seq2fun.dcmb.med.umich.edu//TM-sc…
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**System information**
- TensorFlow version (you are using): 2.6.0
- Are you willing to contribute it (Yes/No): Yes
**Describe the feature and the current behavior/state.**
Currently, `tf.imag…
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@jdsmith145 Josh Smith (from Tomas Pluscal lab) mentioned that it would be nice to find good matches from a list of already known metabolites for the analyzed species. These compounds often won't have…
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During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/khurram/kaolin-wisp/app/nerf/main_nerf.py", line 488, in
app.run() # Run…
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## Allow submissions as
- [x] SMILES
- [x] InChI
- [ ] InChI key
## Handle stereochemistry and structures
- [ ] Strip stereochemistry before matching
- [ ] Clean up the structure by RDkit / Ch…
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> Another area I started looking into (but haven't deeply explored yet) for both figuring out how to map variable names to sections of code in a 'smart' way, and potentially also for module identifica…
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Hi, I just test pytorch_msssim.ssim and skimage. When I compute ssim value with these two methods on 2d matrix, I got different results, I want to know what the problem is. Maybe I use ssim in a wron…