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Feature/min substructure counts via smarts #939

Merged
merged 5 commits into from
Jun 20, 2024
Merged

Feature/min substructure counts via smarts #939

merged 5 commits into from
Jun 20, 2024

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kylecsnow
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@kylecsnow kylecsnow commented May 28, 2024 •
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Citrine Python PR

Description

This PR is for updating the docstring for GenerativeDesignInput and the corresponding documentation to reflect a recent change in the backend (mithril PR and pymithril PR) to use SMARTS strings to represent substructure constraints (rather than SMILES strings) for generative molecular design.

PR Type:

  • Breaking change (fix or feature that would cause existing functionality to change)
  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Maintenance (non-breaking change to assist developers)

Adherence to team decisions

  • I have added tests for 100% coverage
  • I have written Numpy-style docstrings for every method and class.
  • I have communicated the downstream consequences of the PR to others.
  • I have bumped the version in __version__.py

@kylecsnow kylecsnow requested a review from StevenKauwe May 28, 2024 19:58
StevenKauwe
StevenKauwe previously approved these changes Jun 18, 2024
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lgtm

StevenKauwe
StevenKauwe approved these changes Jun 20, 2024
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LGTM

@StevenKauwe StevenKauwe merged commit d50e0c7 into main Jun 20, 2024
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@StevenKauwe StevenKauwe deleted the feature/min-substructure-counts-via-SMARTS branch June 20, 2024 18:33
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@StevenKauwe StevenKauwe StevenKauwe approved these changes

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@kylecsnow @StevenKauwe