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Commits on Oct 7, 2025

• Fix function get_replacements

  DrrDom

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Commits on Oct 6, 2025

• Add function get_mols_from_replacements to generate structures from replacements returned by get_replacements function

  DrrDom

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Commits on Aug 28, 2025

• Update example for filter_func in README to simplify it and better align with the current codebase

  DrrDom

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Commits on Aug 27, 2025

• Update changlelog and version to 0.2.16

  DrrDom

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• Suppress warnings "not removing hydrogen atom with dummy atom neighbors"

  DrrDom

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Commits on Jun 19, 2025

• Add checks for existence of a fragment database

  DrrDom

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Commits on May 26, 2025

• Update changelog to version 0.2.15

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Commits on May 7, 2025

• Add arg_types.py

  DrrDom

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• Remove MANIFEST.in and update package structure

  DrrDom

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• Add MANIFEST.in adn update setup.py to include scripts dir

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Commits on Mar 20, 2025

• Add more detailed error message if product fails sanitization

  DrrDom

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• Add more detailed error message if product fails sanitization

  DrrDom

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• Add more detailed error message if product fails sanitization

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Commits on Mar 3, 2025

• Remove Hs from input mol in mutate and grow functions to check for duplicated molecules

  DrrDom

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Commits on Feb 26, 2025

• Make create_table function more consistent

  DrrDom

  committed
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• Move create db and table in a separate function

  DrrDom

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• Minor refactoring

  DrrDom

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Commits on Dec 21, 2024

• Update changelog and version to 0.2.14

  DrrDom

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Commits on Dec 16, 2024

• Add crem_add_prop.py

  DrrDom

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Commits on Nov 27, 2024

• Add checking of input arguments in sample_csp3 function

  DrrDom

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Commits on Nov 25, 2024

• Add filter_func argument to gen_replacements function

  DrrDom

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• Convert output of a filter function to a set

  DrrDom

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Commits on Nov 22, 2024

• Update delta to 0.01 in sample_csp3 function

  DrrDom

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• Add utils.filter_max_ring_size function

  DrrDom

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Commits on Nov 20, 2024

• Update version and changelog to 0.2.13

  DrrDom

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• Merge remote-tracking branch 'refs/remotes/origin/master'

  DrrDom

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• Add sample_func argument to all generative functions and an example utils.sample_csp3 function to bias fragment sampling

  DrrDom

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Commits on Apr 30, 2024

• Update setup.cfg to fit new rules

  DrrDom

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• Update version to 0.2.12

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• Edit help messages and simplify strings concatenation

  DrrDom

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• Adding a delimiter to save the output results of rdMMPA.FragmentMol. This might be required when certain smiles contain ',' in the pattern and thus ',' cannot be used as a delimiter. Characters lik…

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  DrrDom

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Commits on Jul 10, 2023

• Close all pools explicitly

  DrrDom

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Commits on Jun 12, 2023

• Add an example for enumerate_compounds function to README

  DrrDom

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Commits on May 13, 2023

• Update version and changelog to version 0.2.11

  DrrDom

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• Add an example how to implement and use filtering function to README

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