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Refactor periodic table #41

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wants to merge 26 commits into from
Closed

Refactor periodic table #41

wants to merge 26 commits into from

Commits on Jun 21, 2024

  1. added get_most_common_isotope_mass function to periodic table

    @mvisani
    mvisani committed Jun 21, 2024
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Commits on Jun 25, 2024

  1. Merge branch 'rdkit-rs:main' into main

    @mvisani
    mvisani authored Jun 25, 2024
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Commits on Jul 3, 2024

  1. Merge branch 'main' into main

    @mvisani
    mvisani authored Jul 3, 2024
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Commits on Jul 9, 2024

  1. Merge branch 'rdkit-rs:main' into main

    @mvisani
    mvisani authored Jul 9, 2024
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  2. added formatting for c++ files

    @mvisani
    mvisani committed Jul 9, 2024
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  3. reformatted cpp files according to clang-format

    @mvisani
    mvisani committed Jul 9, 2024
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Commits on Jul 17, 2024

  1. implemented getProp and setProp

    @mvisani
    mvisani committed Jul 17, 2024
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  2. minor change in function name

    @mvisani
    mvisani committed Jul 17, 2024
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Commits on Jul 18, 2024

  1. fixed mutable ref problems

    @mvisani
    mvisani committed Jul 18, 2024
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  2. fixed typo

    @mvisani
    mvisani committed Jul 18, 2024
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  3. added getNumRadicalElectrons for Atom

    @mvisani
    mvisani committed Jul 18, 2024
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  4. added getDegree for Atom

    @mvisani
    mvisani committed Jul 18, 2024
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  5. changed struct import in rdkit crate

    @mvisani
    mvisani committed Jul 18, 2024
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Commits on Jul 19, 2024

  1. changed struct import in rdkit crate

    @mvisani
    mvisani committed Jul 19, 2024
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  2. reformatted rust code according to rustfmt.toml

    @mvisani
    mvisani committed Jul 19, 2024
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Commits on Jul 22, 2024

  1. Merge branch 'rdkit-rs:main' into renaming-existing-bindings

    @mvisani
    mvisani authored Jul 22, 2024
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Commits on Aug 22, 2024

  1. formatted files according to rustfmt

    @mvisani
    mvisani committed Aug 22, 2024
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Commits on Sep 4, 2024

  1. merged adding-new-bindings branch into main

    @mvisani
    mvisani committed Sep 4, 2024
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  2. Merge branch 'rdkit-rs:main' into main

    @mvisani
    mvisani authored Sep 4, 2024
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Commits on Sep 7, 2024

  1. Merge branch 'renaming-existing-bindings'

    @mvisani
    mvisani committed Sep 7, 2024
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  2. added SetNoImplicit function to atom

    @mvisani
    mvisani committed Sep 7, 2024
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  3. corrected typo

    @mvisani
    mvisani committed Sep 7, 2024
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Commits on Sep 8, 2024

  1. testing if frag_catalog works on github actions. My computer seems to… 

    …o old to be working with the current RDKit version
    @mvisani
    mvisani committed Sep 8, 2024
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  2. solved issue. Turns out I needed to add the dylib files that were mis… 

    …sing from the rdkit directory on my computer
    @mvisani
    mvisani committed Sep 8, 2024
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Commits on Oct 10, 2024

  1. Merge branch 'rdkit-rs:main' into main

    @mvisani
    mvisani authored Oct 10, 2024
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  2. changed get_most_common_isotope_mass to getMostCommonIsotopeMass whic… 

    …h avoids rewriting the function
    @mvisani
    mvisani committed Oct 10, 2024
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