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Take a look at example 7 here:
https://www.programcreek.com/python/example/110781/rdkit.Chem.AllChem.EmbedMolecule
Possibly an improvement to the SmilesWidget in aiidalab-widget-base.
But need a …
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Hi @partridgejiang . People all love this work! But would you consider to refactor(or fork) this project using modern Web develpment tools & techniques?
To name a few, we can use:
- TypeScript for…
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I'm trying to create a report but when ever i try to do a POST request i get a invalid singing request:
```php
$response = $this->send(
'POST',
'/reports/2020-0…
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A friend asked me over email something that should probably be added to the documentation (after being polished)
> A quick question, in quantumclifford.jl, how should I manually construct the (Mix…
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_From @wshayes on July 20, 2017 12:54_
Input: AST
Return: AST
Need to sort the optional function parameters and for parameters that are Functions or Modifiers that have multiple=true - sort the…
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I'm solving pretty huge problems with CVXPY and SCS using the GPU (1-2M variables and about 2-3 days calculation on a GTX 970), i want to know if there exist any possibility to save the state after ea…
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This is a tracking issue for the goal of creating a shared library that represents Rust types. This library should be used by rustc, chalk, and rust-analyzer, and would permit us to pass data and goal…
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Hello!
I noticed you implemented jsf. Impressive! I just became aware of jsf and was poking around the web to see who else knew that jsf was a thing.
As you're probably interested in this …
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I'm just putting some ideas down here for how a JSON-LD patch system might be implemented. This may or may not turn into a spec we want to produce.
Suppose that we defined (loosely for now, can be …
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Related to [https://github.com/rxn4chemistry/rxn-chemutils/issues/8](url)
proposal to add canonicalisation and removal of atom mapping as arguments to the to_string method of ReactionEquation
reac…