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Commits on May 20, 2025

• Merge pull request #77 from neurosnap/readme-typo

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• docs: minor typos

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• docs: missing closing bracket in install section

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Commits on May 6, 2025

• Merge pull request #74 from rdkit/mmpdb-3.1.3-dev

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• Update build system to hatchling

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• Update build system to hatchling

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• Update build system to hatchling

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Commits on May 5, 2025

• Merge pull request #73 from oiao/pyproject

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• add rdkit depencency

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• Merge branch 'master' of github.com:oiao/mmpdb into master

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Commits on May 3, 2025

• Merge pull request #71 from rdkit/mmpdb-3.1.2-dev

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• Updates so unittest are OK.

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• Updates so unittest are OK.

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Commits on Apr 30, 2025

• Update build system to hatchling

  oiao

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Commits on Jan 12, 2025

• Update __init__.py

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• Update README.md

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Commits on Nov 12, 2024

• Merge pull request #66 from ricrogz/issue_65

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Commits on Oct 30, 2024

• fix _smilesAtomOutputOrder parsing

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Commits on Dec 20, 2023

• Merge pull request #53 from adalke/v3-dev

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Commits on Nov 28, 2023

• updated the version to 3.1

  adalke

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• updated for 3.1

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• fixed drop index which was for the old schema; now uses the new schema

  adalke

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• added two indicies and a SQLite pragma; all of which Roche says helps with overall performance.

  adalke

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• fixed old code in propcat which still expected the argparse API instead of using click

  adalke

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• Added min_heavies_total_const_frag / --min-heavies-total-const-frag fragmentation option, and updated fragdb schema to v4

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Commits on Nov 1, 2023

• In generate, added explanation for the search for a matching query/variable in the fragmentation of the input SMILES.

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Commits on Oct 26, 2023

• In 'generate', updated the subquery generation code to also support 2- and 3-cut queries.

  adalke

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Commits on Oct 25, 2023

• Working on "generate" support when the query or constant has more than one attachment point. --subqueries still not working.

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Commits on Sep 14, 2023

• first go at supporting multiple cuts during generate. Using it to bootstrap the full changes.

  adalke

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Commits on Sep 5, 2023

• removed debug code

  adalke

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Commits on May 31, 2023

• sticking a pin on the current code and calling it 3.0, without the b1.

  adalke

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Commits on Nov 11, 2022

• trying an improved generate query, along with some temporary debugging output.

  adalke

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Commits on Oct 18, 2022

• added 'random' option for --select-pair. Added 'better' as alias for 'quadratic', via a new SelectPairMethod() click type.

  adalke

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• added --select-pair method to choose how to select a representative pair

  adalke

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• Also include the total execute time when reporting times. Improve timing print text.

  adalke

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