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Commits on Mar 5, 2024

• Updated .github/workflows/lint-dockerfiles.yml NO_JIRA

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• Updated .github/workflows/lint-python.yml NO_JIRA

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• Updated .github/workflows/lint-markdown.yml NO_JIRA

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• Updated .github/workflows/lint-yaml.yml NO_JIRA

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Commits on Jan 31, 2024

• Updated .github/workflows/common_ccdc_status_checks.yml NO_JIRA

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• Updated .github/workflows/lint-python.yml NO_JIRA

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Commits on Dec 14, 2023

• Merge pull request #51 from ccdc-opensource/mchbp_improvements

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Commits on Dec 12, 2023

• Merge pull request #52 from ccdc-opensource/shape_classification

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• initial commit of November 2023 Webinar scripts NO_JIRA

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• initial commit of November 2023 Webinar scripts NO_JIRA

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• initial commit of November 2023 Webinar scripts NO_JIRA

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Commits on Dec 11, 2023

• initial commit of November 2023 Webinar scripts NO_JIRA

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• initial commit of November 2023 Webinar scripts NO_JIRA

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Commits on Dec 8, 2023

• added donor and acceptor labels to table in pair report template NO_JIRA

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Commits on Nov 28, 2023

• initial commit of morphology shape classification NO_JIRA

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Commits on Nov 21, 2023

• Merge pull request #48 from Luke2Sky/LucasMilitao

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Commits on Nov 10, 2023

• Fixed broken elif.

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• Fixed no custom directory used on .mol2 files.

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Commits on Nov 9, 2023

• Merge pull request #1 from ccdc-opensource/main

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Commits on Oct 12, 2023

• Merge pull request #46 from Luke2Sky/LucasMilitao

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Commits on Oct 7, 2023

• Fixed something I perceive as a bug: the chart file that looks to be outside the for loop for coformers is being generated inside a coformer's folder. Changed its location to work_directory variabl…

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Commits on Oct 6, 2023

• Fixed Multi-Component Hydrogen Bond Propensity outdated README.md.

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Commits on Oct 4, 2023

• Merge pull request #44 from Luke2Sky/LucasMilitao

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Commits on Oct 3, 2023

• Added --failure_directory argument

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Commits on Oct 2, 2023

• Fixed Failures and added a json with the mc_scores for it to be able to save the state of the MCHBP. This was done so a report can be compiled even if the software crashes. This will allow for exam…

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• Added a file to note every failure that happened during the running of multi_component_hydrogen_bond_propensity_report.py

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Commits on Sep 20, 2023

• Updated .github/workflows/lint-python.yml NO_JIRA

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Commits on Sep 8, 2023

• Updated .github/workflows/lint-python.yml NO_JIRA

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• Updated .github/workflows/lint-yaml.yml NO_JIRA

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• Updated .github/workflows/common_ccdc_status_checks.yml NO_JIRA

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• Updated .github/workflows/lint-dockerfiles.yml NO_JIRA

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• Updated .github/workflows/lint-markdown.yml NO_JIRA

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Commits on Jul 19, 2023

• Merge pull request #32 from fmontisci-ccdc/main

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• Add folders 11 and 12 to Discovery Notebooks ReadMe.md (NO_JIRA)

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• Add an ensemble docking notebook in the discovery folder

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