Syed Zayyan Masud

Problems with Vite and React, Error Parsing Json

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## 🐛 Bug I am using React, with Vite in an App. I am using the NPM package of Pyodide and I am running into this error: ### To Reproduce...

Update MinimalLib for Function Exposure: runReactants

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This is an exposure of runReactants features to minimal lib: - a single function is exposed - results are an array of JSMolLists It passed the simple test I coded....

GCNModel error on Macbook (Apple Silicon)

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## 🐛 Bug Any Graph Model depending on dgl does not work with my Apple Silicon without "hacking" in the dev version of deepchem ## To Reproduce ``` import deepchem...

Hello All, I didn't know where to pose this question as there is no Discussions tab. I was wondering if this package could be used with a Random Forest model...

Is it good practice to remove bound proteins too?

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I am using these structures https://www.rcsb.org/structure/6D9H https://www.rcsb.org/structure/5N2S And both of them contain bound things. 6D9H has a bound G - Protein, while 5N2S has a cytochrome attached. Is it necessary...

Hello! sklearn has a jobs feature that can be used to control the number of CPUs that could be used. Could the same be used with mljs, specifically the Random...

Questions about time?

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Hello @tdudgeon! Thank you very much for this repo! It has helped me immensely troubleshoot openmm problems. I had a few (stupid) questions. 1. I had a question about the...

Help understanding the output txt

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Hello! So I ran the model on 130ish compounds to test and then tested 5 compounds. I have an output that is like this: 1 3 2 57 I don't...

I could not run prepare_datatset, and screen_db as it is since they are submodules of the psearch package.

MinimalLib Function Exposure: Scaffold Networks

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#### What does this implement/fix? Explain your changes. This implements a version of Scaffold Networks to Minimal Library. A new class is constructed with two functions: - A function to...