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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…
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@simonwmatthews I've added the density and viscosity code in and will push that to pip in v1.1.0 soon. Since there is only one model for density and one for viscosity, I did not use a model_classes fi…
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Meeting Feb 5th 2021 at 2pm UK time at https://ucl.zoom.us/j/92800004715. This page follows on from #54 .
Recording is [here](https://youtu.be/-BgRkYcIo14).
On the call:
1. **Screening**
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Not sure where exactly these will be, but the old _MS-DOS_ CGA **THC Calculator** app, that existed back in the mid 90s, if nothing else, should provide a rough outline of what will be needed. It may…
dgets updated
5 years ago
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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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We have [promising data on potential inhibitors](https://github.com/opensourceantibiotics/murligase/issues/51#issuecomment-933646217) from @Rebecca-Steventon, but we don't have structures of these com…
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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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Barker has been working towards the synthesis of the iodo-analogue **(2)** of pyrimethamine (Daraprim). We have successfully completed the synthesis but need to work on improving yields and purity and…
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Hey guys, I'm interested in modelling activity coefficients of an API molecule with UNIFAC to determine a solubility limit in a solvent. The molecule is 3,5-dinitro-L-tyrosine and the solvent is DMSO …