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http://www.quantum-machine.org/workshops/nips2017/assets/pdf/sdvae_workshop_camera_ready.pdf
Won best paper award at the NIPS 2017 molecules workshop. Provides a significant boost in the fraction o…
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### 🐛 Describe the bug
The .process() function of the QM9 dataset incorrectly sets several features to zero for all graphs in the dataset. Specifically, the one-hot encoding for hybridization state, …
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Combining ions to their respective salts will mean that there will be fewer components per reaction, which may be helpful for ML model prediction.
NB: "[Na+].[OH-]" becomes "[Na]O" because non-orga…
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There's interest in revisiting the roundtrip testing, e.g., #2008 - I suspect there's a need to create a separate repository for a larger subset of testing, including SMILES, SDF/Mol, PDB, etc.
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JSON format works perfectly. When TSV format is set up in yaml file:
1- there is no complete output in terminal:
2- the output.tsv dumped contains:
- headers: obj_nam | SMILES | c0 | c1 | ymatr…
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I may be mistaken but isn't this regex to detect smiles from the [Twitter preprocess script](https://nlp.stanford.edu/projects/glove/preprocess-twitter.rb) bugged?
```
.gsub(/#{eyes}#{nose}[)d]+|[…
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**Steps to reproduce**
1. Create any structure, for example, chain.
2. Click Periodic table.
3. Open Extended tab.
4. Click the "R" button in the Special nodes section, click the OK button a…
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The `viewer_compound` table needs to be de-duplicated.
This also needs the table referring to this table to be updated accordingly. This will need a series of SQL statements to be generated. The only…
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Here are some ideas proposed by website visitors:
- The Twilio Quest thing requires you to buy a phone number, Might want to add that. Also, the Alexa one is outdated.
- Add a checkbox to each item …