@@ -29,30 +29,30 @@ How to use
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To run codes in your environment, see ` Edit or run this notebook ` instruction shown in the top-right of the tutorial pages below.
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- [ Getting started] ( https://mojaie.github.io/MolecularGraph.jl_notebook/getting_started.html )
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- - [ Molecular graph basics] ( https://mojaie.github.io/MolecularGraph.jl_notebook/molecular_graph_basics.jl. html )
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+ - [ Molecular graph basics] ( https://mojaie.github.io/MolecularGraph.jl_notebook/molecular_graph_basics.html )
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- Scope of MolecularGraph.jl
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- Considerations in molecular graph implementation
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- Basic operations provided by Graphs.jl interface
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- MolGraph type and atom/bond properties
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- - [ Properties and descriptors] ( https://mojaie.github.io/MolecularGraph.jl_notebook/properties_and_descriptors.jl. html )
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+ - [ Properties and descriptors] ( https://mojaie.github.io/MolecularGraph.jl_notebook/properties_and_descriptors.html )
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- Built-in molecule properties and descriptors
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- Lipinski's Rule of five (RO5)
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- Molecular formula
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- Atom and bond properties
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- Graph topology (ring and fused ring)
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- Auto-update mechanism of properties
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- - [ Preprocessing] ( https://mojaie.github.io/MolecularGraph.jl_notebook/preprocessing.jl. html )
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+ - [ Preprocessing] ( https://mojaie.github.io/MolecularGraph.jl_notebook/preprocessing.html )
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- Remove hydrogen vertices
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- Extract molecules of interest
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- Standardize charges
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- Dealing with resonance structure
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- Customize property updater
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- - [ Mass and isotopes] ( https://mojaie.github.io/MolecularGraph.jl_notebook/mass_and_isotopes.jl. html )
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+ - [ Mass and isotopes] ( https://mojaie.github.io/MolecularGraph.jl_notebook/mass_and_isotopes.html )
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- Molecular weight and exact mass
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- Uncertainty
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- Isotopic composition
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- Simulate mass spectrum
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- - [ Substructure and query] ( https://mojaie.github.io/MolecularGraph.jl_notebook/substructure_and_query.jl. html )
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+ - [ Substructure and query] ( https://mojaie.github.io/MolecularGraph.jl_notebook/substructure_and_query.html )
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- Substructure match
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- InChI and InChIKey
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- SMARTS query
@@ -65,13 +65,14 @@ To run codes in your environment, see `Edit or run this notebook` instruction sh
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- Connected or disconnected MCS
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- Working with larger molecules
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- Topological constraint (tdMCS)
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- - [ Drawing molecule] ( https://mojaie.github.io/MolecularGraph.jl_notebook/drawing_molecule.jl.html )
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- - Settings of 2D structure images
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- - Change image size
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- - Layout for web and Pluto notebook
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- - Regenerate 2D coordinates
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+ - [ Drawing molecule] ( https://mojaie.github.io/MolecularGraph.jl_notebook/drawing_molecule.html )
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+ - 2D structure images
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+ - Display and export in SVG format
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+ - Display and export in PNG format
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+ - Layout for Pluto notebook
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+ - Regenerate coordinates
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- 3D molecule rendering using Makie.jl
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- - [ Stereochemistry] ( https://mojaie.github.io/MolecularGraph.jl_notebook/stereochemistry.jl. html )
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+ - [ Stereochemistry] ( https://mojaie.github.io/MolecularGraph.jl_notebook/stereochemistry.html )
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- Stereochemistry as a molecular graph property
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- Stereospecific implicit hydrogens
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