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This may already be implemented and I simply have not seen it, but is there a way to change
atmospheric constants to calculate metpy quantities for other planets? For example, can I
change accelerat…
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How to add more PDFs to an existing project.
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Hello @mattodd @edwintse,
At @ersilia-os we have tried to generate new Series 4 candidates. In short, we provide two tables:
* A list of >100k molecules obtained with a generative model: [downlo…
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Hey,
Kekule.js is amazing and I'm wondering why haven't come across it earlier. Thank you for creating and maintaining Kekule.js!
The procedure mentioned [here ](http://partridgejiang.github.io/Ke…
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Hi there!
Currently, I understand the 3D-sensitive FCHL is being used.
I wonder if it would be doable to use any rdkit fingerprint instead.
Where should I be looking at to implement this chan…
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Hi @zongyi-li, I see there are a few training losses calculated here. Which one should be used for backpropagation? Thanks!
https://github.com/ramanathanlab/molecular_dynamics_neural_operator/blob/…
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**The display of organometal and coordination compounds is still a big mess**, even with the latest version of Ketcher and the ChemDrawJS plug-in, see attached picture for examples.
In many cases…
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Eric Hermes @ehermes would like, in order to test Sella, would like labeled adjacency lists for each (important) reaction.
rwest updated
5 years ago
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When training a model on a different dataset, in this case (https://huggingface.co/datasets/sagawa/ZINC-canonicalized - somewhat larger than MOSES and quite a bit smaller than SAFE-GPT), the perplexit…
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## Is your feature request related to a problem? Please describe.
Cassandra currently saves the trajectory output to an `xyz` file. Though this is a general format, it contains minimal information ab…