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For II > 1 we'll need the ability to merge together entire blocks of code, not just single nodes (as we do in the current `mutual_exclusion_pass`). To do this, we should outline (opposite of inlining)…
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Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…
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At run time, I call
`converter.convert()
converter.build(input_fn = some_input_fn)
converter.save()`
`
And see logging to the effect of
```
tensorflow/core/grappler/optimizers/meta_optimiz…
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`aesara.tensor.get_scalar_constant_value` is a utility function that contains unreasonably long conditional statements and introduces more unnecessary cross-module—and ultimately circular—…
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I've uploaded the [`e2e_example/.../asset_graph.json`][json] (formatted).
It is about 1.5mb, for what basically is a "Hello World" with DDC. I'm not sure what a typical angular project or something…
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I would like to do fragmentation on a dataset with 145 peptides. When I tried with mmpdb it says "too many rotatable bonds". Is there any way to increase the number of max rotatable bonds permited?
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**Bug description:**
Canonicalizer has a runtime error on a specific structure `O=[N+](`O-])/C=C/c1ccccn1`. Error cannot be caught by try except. Error seems to be related to the stereochemistry as i…
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**Dmitrii** Should we replace algorithm in vg code or implement it as standalone command line utility?
**Erik** Implementing solutions in vg is beneficial now, but we also want to support an ecosyste…
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Is the impression correct that not all atom block fields from the Biovia documentation are supported (yet)?
In `atom.rs` under `pub struct Atom { ... }` you define `charge` (=CHG), `valence` (=VA…
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Hi,
I downloaded the system, did conda env set up and necessary env vars set up. And I tried to run the program on my
WSL2 Ubuntu in VSCode with the following command:
python run.py \
--oi…