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So I used skchem pipeline to feature extract meaningful features from the sdf train file mention in the official Tox21 challenge website. But I am not able to get the 801 features that are there in th…
ghost updated
7 years ago
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#### Description
ValueError when doing validation with random forests
I'm trying to build a model that would predict the caco-2 coefficient of a molecule given its smiles string representation (…
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Since several other feature requests suggest conformer evaluation, coordinate generation, etc. it makes sense to have a framework for molecular mechanics evaluations.
For example, loadable force fi…
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We've be using URL references for two purposes:
1) Blog posts, online news articles, etc.
2) Conference papers
In both cases, do we need to add some additional information to the references? Cas…