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The next set of compounds that I'm working to synthesise are as follows:
- It was previously found that the mono-Me amine was inactive compared to the free amine and the di-Me amine.
![amines](htt…
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How do you compute Druglikeness in the paper?
Page 5, you say that Druglikeness is composed of a **linear combination** of Novelty, Diversity, Solubility and Synthetizability, without specifying th…
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First of all, I love the app and share it all over the place. Saw this lovely ingredient in a product today and didn't come up in your app. I'm happy to contrib/write docs if you are interested. I don…
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Ternary isothermal diagrams have a lot of performance and accuracy problems, especially when dealing with phases with internal degrees of freedom but small solubility. See the below example for Cr-Ti-…
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There's been [an extensive discussion on Twitter](https://twitter.com/MatToddChem/status/960120081035350017) between me and people who know a lot more about this than I do, about the syntax of codes w…
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I am trying to simulate Dysphagia where the transit time between mouth to stomach vary between 5 min to 10 min (after an oral dose). could you please let me know how I can get this done?
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GU Project 1 will focus on optimising the synthesis of 3-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyrazine and, if time allows, an exploration of the chemistry of this molecule, as outlined below:
![co…
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Now that deepchem 1.2 is almost ready to push out (#668), it's a good time to start planning for things to put into deepchem 1.3. Here are a few features I'd like to see in deepchem 1.3
- PyTorch s…
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Hi, I installed the OilLibrary on CentOS 7 into virtualenv (remote machine, sshed) with
`$venv/bin/python setup.py develop`
throwing no error and everything looks fine.
but when I try the example:
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I want to get [Solubility data (4.2.7)](https://pubchem.ncbi.nlm.nih.gov/compound/2244#section=Solubility) for a list of compounds.
`get_properties` fetches `4.1 Computed Properties` but I am not sure…