https://github.com/benjamin-davies/iupac

Parses a subset of IUPAC names and generates dot files that can be visualized using Graphviz.
https://github.com/benjamin-davies/iupac

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Parses a subset of IUPAC names and generates dot files that can be visualized using Graphviz.

• Host: GitHub
• URL: https://github.com/benjamin-davies/iupac
• Owner: Benjamin-Davies
• Created: 2024-06-06T11:48:29.000Z (8 months ago)
• Default Branch: main
• Last Pushed: 2024-07-25T09:09:36.000Z (6 months ago)
• Last Synced: 2024-07-26T06:36:16.052Z (6 months ago)
• Language: Rust
• Homepage:
• Size: 515 KB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# IUPAC Name Parser

Parses IUPAC names and generates diagrams of the molecules. So far this only supports a subset of IUPAC names, ignores double bonds and hides all the Hydrogen atoms.

![Caffeine drawn using gradient-descent layout engine](examples/Screenshot%20from%202024-07-02%2017-07-02.png)

## Usage

To generate diagrams using the built-in gradient-descent layout engine, run:

```sh

cargo run -p gradient_descent '1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione'

```

To generate diagrams using Graphviz, run:

```sh

cargo run --bin dot 'Propan-2-ol' > propanol.dot

neato propanol.dot -Tpng -O

```

See examples folder for example graphviz output.