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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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Hi,
I have correctly installed REINVENT4 and generated the Reinvent_TLRL.ipynb file in the notebook directory using the jupytext command. When running the cell in Reinvent_TLRL.ipynb:
%%time
!r…
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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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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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Hello interested contributors! Welcome to the `covid19-review` project. Our goal here is to provide an up-to-date perspective on the current peer reviewed and preprinted literature around diagnostics …
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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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- [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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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…
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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?