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Dear maintainers of DScribe package,
Thank you for the nice package that provides easy access to the alternative to classical (Morgan fingerprints, MACCS, etc.) molecular representations. May I ask…
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Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…
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Some metrics only work on binary fingerprints, such as Tanimoto. But some metrics can work for both cases and some metrics work for only for non-binary matrix, such as molecular descriptors. Can you g…
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In the next week or so we need to decide on OSM's synthetic targets for the next few months.
Blog post here (http://malaria.ourexperiment.org/uri/7fe) provides a summary of some of the data and some s…
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Hello guys! I have a question and possibly an issue, What exactly are V_d and how do I implement it into my trainer? I have generated LogP (lipophilicity) and I believe it is an extra atom descriptors…
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need to add drug structure/fingerprints.
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Hi,
I'm trying to reproduce the paper, but I'm encountering a few problems. Could you assist with the following queries:
1. What command was used to initiate the training? I have the following o…
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### Model Name
Early prediction of Drug-Induced Liver Injury
### Model Description
The DILI-Predictor predicts 11 features related to DILI toxicity, including _in-vivo_ and _in-vitro_ and phy…
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I would like to use your pre-trained model to convert SMILES into Chemprop fingerprints. I am working on predicting Kp for free radical polymerization. However, traditional methods like MACCS fingerpr…
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### Model Name
ErG 2D Descriptors
### Model Description
The Extended Reduced Graph (ErG) approach uses the description of pharmacophore nodes to encode molecular properties, with the goal of correc…