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The Depict file upload menu should support two formats, based on RDKit capabilities:
1. SMILES
2. MDL Molfile
The SMILES format is specified with some variation by Daylight, ChemAxon, and RDKit…
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When importing the dataset not from .sdf but from .smi or .txt files, draw_molecules is failing due to a Value
```
ValueError Traceback (most recent call last)
[c:…
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**UPDATE: Competition Deadline Extended to 31st March 2017. All necessary data can be found [here](https://docs.google.com/spreadsheets/d/1WWP8fE3X2BLzZ7jOm6bRWpnHZqVJBf8XgIYEb7hshXU/edit) (contains a…
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Hi Kevin,
Not sure if this is exactly in scope, but Tim Cernak's group just published a great set of tutorials for programming applied to medicinal chemistry:
- the paper: https://pubs.acs.org/do…
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Hi all,
As a follow up from https://github.com/jump-cellpainting/datasets/issues/77, I have been trying to map compound identifiers mentioned in the Target-2 [plate map](https://github.com/jump-cel…
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Contributing to this repository requires the author to request access first (in this same issue). We are new people every week.
While you wait for the approval, maybe you can read the guide about […
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- [x] in build_nb, add the necessary instructions and infrastructure to capture the ChemInformatics info for as many chemicals as possible. This should include Hazards (.xlsx and .sdf) and the safety…
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Can ligand be inputted via sdf files instead of LIGAND_SMILES format?
In other words, can the matrix file (sdf) be converted into the corresponding LIGAND_SMILES?
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Split from: https://github.com/cdk/cdk/issues/1006
```
java.lang.NoClassDefFoundError: org/openscience/cdk/tools/LoggingToolFactory
at org.openscience.cdk.DynamicFactory.(DynamicFactory.java:133…
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Thank you for always responding kindly!
I have two question about your model.
1. tau / alpha / beta functions for solving class imbalance still work for classification task too?
As my best know…