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Inference dependencies#24

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sfluegel05 merged 3 commits intodevfrom
fix/inference-dependencies
Sep 19, 2025
Merged

Inference dependencies#24
sfluegel05 merged 3 commits intodevfrom
fix/inference-dependencies

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@aditya0by0
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@aditya0by0 aditya0by0 self-assigned this Sep 2, 2025
# torch-geometric
# torch_scatter
"black",
"descriptastorus",
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descriptastorus is needed for creating datasets, right? I would put that under dependencies (as it is not just used for development)

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The main dependencies should have only packages required to inference of the model. Hence, "descriptastorus" is placed under optional dependency as its not needed for inference but used during dataset creation.

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Then we should follow the approach from #114 and differentiate between training and linters

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sfluegel05 commented Sep 19, 2025

I moved descriptatorus back to the mandatory dependencies - we need this for inference (calculating the properties of new molecules)

I made some unrelated changes to the readme, descriptatorus is added in PR #26

@sfluegel05 sfluegel05 merged commit 46ee848 into dev Sep 19, 2025
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@sfluegel05 sfluegel05 deleted the fix/inference-dependencies branch September 19, 2025 12:12
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2 participants