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I failed to use Psi4 to reproduce the Property Prediction experiments and the results are very different in the order of magnitude. Can you release the code for property prediction experiments and the…
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I have noticed two erroneous structures on the Human Metabolic Atlas website.
The first is the structure indicated on the entry for _cis_-vaccenic acid on the Human Metabolic Atlas website (https:/…
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Hi..
The text editor is perfect, but my custom emoticons not work..!
I can view and select the smiles by the sceditor, the emoticons are showed on the text when I'm editing this, but when I post, is…
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Hello,
For a specific set of molecules I cannot seem to calculate the mcs:
```R
mol1
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Arnab requests that the following three columns be added to the assay download output file:
* SMILES,
* chemical names (when available)
* physical vendor information
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The validator catch for example:
Formula from CH$IUPAC: [C27H42NO2]+ (estimated by validator)
Formula from CH$FORMULA: C27H42NO2 (used in record)
for [Benzethonium](https://pubchem.ncbi.nlm.n…
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Write unit tests in `tests/test_services` for the `PubChem` class in `pura/services/pubchem.py`. Here are some name and SMILES pairs that you can use as examples:
```
"Josiphos SL-J001-1", "CC(C1C…
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Which, like other carbon-based materials, gives a current challenge... how do I search for them? Are they all properly annotated with SMILES? Can I also find derivatives using a good SMARTS, or should…
egonw updated
8 years ago
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Adding new API to input SMILES, InChI, upload geometry from the single page web interface, or from an Avogadro plugin.
cryos updated
5 years ago
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Thank you for this nice library!
I'm have a question re fixing 'broken' Mols by inferring the correct valences and charges that I was hoping `datamol` could fix for me.
If I load NAP structures …