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[v1.2.0] KinFragLib code and dataset update #65

Merged
merged 49 commits into from
Apr 9, 2024
Merged

[v1.2.0] KinFragLib code and dataset update #65

merged 49 commits into from
Apr 9, 2024

Commits on Sep 7, 2023

  1. DRAFT update environemnt

    @kabu00002
    kabu00002 committed Sep 7, 2023
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Commits on Sep 8, 2023

  1. WIP: updated README and env, and fixed bug

    @kabu00002
    kabu00002 committed Sep 8, 2023
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  2. fixed bugs

    @kabu00002
    kabu00002 committed Sep 8, 2023
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Commits on Sep 15, 2023

  1. change rkdit version

    @kabu00002
    kabu00002 committed Sep 15, 2023
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Commits on Sep 28, 2023

  1. add new fragemnt library and updated pandas

    @kabu00002
    kabu00002 committed Sep 28, 2023
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  2. Workaround that images appear in DF in some cases

    @kabu00002
    kabu00002 committed Sep 28, 2023
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  3. updated notebooks 2_

    @kabu00002
    kabu00002 committed Sep 28, 2023
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  4. fixed rdkit version mess

    @kabu00002
    kabu00002 committed Sep 28, 2023
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  5. fragment lib reduction

    @kabu00002
    kabu00002 committed Sep 28, 2023
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  6. Updated notebooks (excluding 4)

    @kabu00002
    kabu00002 committed Sep 28, 2023
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Commits on Nov 15, 2023

  1. added citation

    @kabu00002
    kabu00002 committed Nov 15, 2023
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  2. add link to citation

    @kabu00002
    kabu00002 committed Nov 15, 2023
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  3. added list of publications

    @kabu00002
    kabu00002 committed Nov 15, 2023
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Commits on Dec 12, 2023

  1. WIP

    @kabu00002
    kabu00002 committed Dec 12, 2023
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  2. added new fragment library

    @kabu00002
    kabu00002 committed Dec 12, 2023
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  3. re-run notbooks

    @kabu00002
    kabu00002 committed Dec 12, 2023
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  4. fragment-library reduced and filtered on modified fragment library

    @kabu00002
    kabu00002 committed Dec 12, 2023
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Commits on Jan 24, 2024

  1. solved review notebooks

    @kabu00002
    kabu00002 committed Jan 24, 2024
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  2. resolve review

    @kabu00002
    kabu00002 committed Jan 24, 2024
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  3. list of pupblications: suggestions

    @kabu00002
    kabu00002 committed Jan 24, 2024
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Commits on Jan 31, 2024

  1. rerun notebooks 4.1-4.3 and 4.5

    @kabu00002
    kabu00002 committed Jan 31, 2024
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  2. lis of publ.

    @kabu00002
    kabu00002 committed Jan 31, 2024
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Commits on Feb 7, 2024

  1. fixed chembl API problem

    @kabu00002
    kabu00002 committed Feb 7, 2024
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Commits on Feb 14, 2024

  1. added Paper

    @kabu00002
    kabu00002 committed Feb 14, 2024
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  2. Removed inkscale stuff

    @kabu00002
    kabu00002 committed Feb 14, 2024
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  3. added all pubs

    @kabu00002
    kabu00002 committed Feb 14, 2024
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  4. number of atoms delted

    @kabu00002
    kabu00002 committed Feb 14, 2024
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Commits on Feb 19, 2024

  1. Merge branch 'dev' into update_2023

    @PaulaKramer
    PaulaKramer committed Feb 19, 2024
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Commits on Mar 20, 2024

  1. added Paper to list of publications

    @kabu00002
    kabu00002 committed Mar 20, 2024
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  2. updated mail

    @kabu00002
    kabu00002 committed Mar 20, 2024
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Commits on Mar 25, 2024

  1. ci build conda env fails

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  2. changed python version env, removed ci py3.10

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  3. update actions checkout

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  4. update setupminiconda version

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  5. include python 3.9

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  6. changed pip install of kinfraglib

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  7. ci remove py3.11, add mac py3.9

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  8. add windows to ci

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  9. small ci changes

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  10. increased timeout ci

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  11. changed zenodo doi in ci

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  12. remove ci warning, reduce timeout

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  13. test remove mac from ci

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  14. timeout ci

    @PaulaKramer
    PaulaKramer committed Mar 25, 2024
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  15. Merge pull request #62 from volkamerlab/ci_testing 

    CI fixes
    @PaulaKramer
    PaulaKramer authored Mar 25, 2024
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Commits on Mar 26, 2024

  1. updated zenodo doi in combinatorial readme

    @PaulaKramer
    PaulaKramer committed Mar 26, 2024
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  2. updated notebooks readme

    @PaulaKramer
    PaulaKramer committed Mar 26, 2024
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Commits on Mar 28, 2024

  1. added klifs version to readmes

    @PaulaKramer
    PaulaKramer committed Mar 28, 2024
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Commits on Apr 9, 2024

  1. Merge pull request #58 from volkamerlab/update_2023 

    Update 2023
    @PaulaKramer
    PaulaKramer authored Apr 9, 2024
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