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Hi
I'm wondering if anyone has demoed or thought about ways in which kekule.js might be integrated with Jupyter notebooks?
I have put together a binderhub container with a range of chemistry rel…
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Currently, only smiles and sdf format are supported for molecule generation. For export, only v2 sdf is in place.
I submitted a #95 to generate sdf files and molecules from inchi strings.
Furthe…
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It was noticed for this reaction, `ord-10d1b84d8d9b4252ad41370e7370c400` in this protobuf file, both the reactans and products have the same SMILES strings, `OCCCCO` and `CCCCCCCCCCCCCCCCCCCCCCCCCCCC(…
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## 🐛 Bug
The y values in the datasets loaded from deepchem vs the y values in the AWS CSV files are different.
They also differ depending on how the data is loaded (index split or random split) w…
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using a *.smi file which contains smiles strings but no names causes an inelegant error.
benzene.smi =
c1ccccc1
> rd_filters filter --in benzene.smi --prefix foo
> using 8 cores
> Using aler…
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Two entries in the [Master List](http://tinyurl.com/MycetomaMols) require representation of relative stereochemistry - they are racemic samples consisting of one molecule and its diastereomer: HPD28_1…
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### Name
Gregory Wolfe
### Email
gw2338@gmail.com
### Dataset name
QM1B
### Authors
Alexander Mathiasen, Hatem Helal, Kerstin Klaser, Paul Balanca, Josef Dean, Carlo Luschi, Dominique Beaini, A…
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I tried to reproduce with the same dataset (chemble22) that the author said was used in the paper by referring to the code created by the you, but the results are different.
I tried below.
`SELE…
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I'm writing an example on how to save a model to disk and restore it after. And I found myself writing the following code to make predictions from a trained model stored on disk:
```
model = dc.mo…
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If there are specific inconsistencies between the search query and the query within the database (e.g., explicit hydrogens), then the reaction substructure search routine fails with an error and the e…