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Commits on May 8, 2025

• Add file format check for xyz file load, update README and version to 1.1.3

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Commits on Jan 3, 2025

• Update README and version to 1.1.2

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• Add treatment of exclusion volume features in LigandScout files

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Commits on May 17, 2024

• Update README to version 1.1.1

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• Fix missing aromatic features when reading LigandScout models

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Commits on May 10, 2024

• Update README and version to 1.1

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• Change SMARTS to avoid matching positively charged nitrogens as acceptors

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Commits on Nov 13, 2023

• Update README, add two citations and change version to 1.0.4

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• Merge pull request #8 from j3mdamas/fix-setup

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Commits on Nov 9, 2023

• fixes install_requires syntax

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Commits on Mar 22, 2023

• Update README and version ot 1.0.3

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• Separate functions to work with files in an individual subclass. Add get_subpharmacophore function and move get_mirror_pharmacophore function. Both functions now return instances with the same bin …

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• Add function _get_cached

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Commits on Mar 20, 2023

• Change output of fit_model function to dict of mapped feature ids, add changelog and update version to 1.0.2

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Commits on Mar 1, 2023

• Add feature to return rms by fit_model function, add changelog and update version to 1.0.1

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Commits on May 18, 2022

• Update README, add changelog info and update version to 1.0.0

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• Merge branch 'atom_exclusion_warning_fix' implementing calculation of pharmacophore descriptors for molecules with single atom exclusion

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• Fix warning about duplicated features

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Commits on May 12, 2022

• Add support of read/write pharmit models

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Commits on Feb 9, 2022

• Add a feature to empty pharmacophore

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• Add to return id of the added feature by function add_feature

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• Add functions add_feature and __drop_cache

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Commits on Feb 1, 2022

• Add function get_feature_ids

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• Add to return of binary md5 hash

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Commits on Nov 27, 2021

• Reorganize classes and add PharmacophoreLoadedMol class, add function to calculate descriptors for a molecule with removed single atoms (for interpretation purposes)

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Commits on Nov 9, 2021

• Fix version number in __init__.py

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• Update to version 0.4.1

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• Add an option to save a limited number of digits in xyz coordinates

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Commits on Jan 7, 2021

• Update get_descriptors docstring with description of quadruplet signature string

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• Fix cached arg name in README (#3)

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Commits on Apr 3, 2020

• Add feature ids to save_to_xyz

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Commits on Feb 28, 2020

• Add ncomb argument to get_descriptors function to return custom number of feature combinations

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Commits on Feb 21, 2020

• Added new functions to docs

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• Add docstring to save_to_xyz

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• Add save_to_xyz function and add bin_step save/load in xyz format

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