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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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when i try to run the cod on collab here it cames
AttributeError Traceback (most recent call last)
in ()
1 pipeline = vs(n_cpu=8)
2 # Load ligands from a …
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From old file in this repo: `error_formatting_bugs.txt`
```
(caiman) tom@atlas:~/src/chemutils/test$ ./test_pubchemprops_string_parsing.py
Line 7
"In water, 0.6 wt% (6000 mg/L) at 20 °C"
TEM…
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@GemmaTuron
### Steps to create and test the HLM Model.
I outlined the problem I encountered while incorporating and testing this model in [this issue](https://github.com/ersilia-os/eos8osp/issue…
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**Date**: July 9th 2024 & Aug 13th 2024
**Time**: 2pm UK time [other timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=7&day=9&hour=13&min=0&sec=0&p1=43&p2=136&p3=…
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This codebase works well for me and I'm able to replicate the current results. Having worked a good bit with other latent spaces, I'm curious to find out what other operations the latent space of this…
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Hi,
I was trying to use maestrowf to submit jobs. I could set the number of CPUs (cores per task) of the job in the YAML file, something like below.
```
name: model_predictor
description…
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Hi,
Dora and I have been working at the "Ketone" synthesis. And for part of our final superlab project, we want to look at 3 modifications of the "Ketone" that make it an even better potential drug. …
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The goal is to use my [graph-based genetic algorithm](https://doi.org/10.1039/C8SC05372C) (GA) to maximise pIC50 values predicted using machine learning (ML). Here are some preliminary results.
**M…
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As mentioned in #7, WCAIR at Dundee (via Dr Lauren Webster) have kindly offered to run several samples from MycetOS for in vitro DMPK measurements as part of one of their training programmes. The assa…