Emrio / alkanes

🧪 Naming non-cyclical alkanes using the official IUPAC nomenclature

alkanes

🧪 Naming non-cyclical alkanes using the official IUPAC nomenclature

Installation

Requirements

This program uses python version 3 or higher.

Run

1. Download the project here

2. Open a terminal window and navigate to the project's folder

3. Type python3 main.py or python main.py depending on your python installation

Features

Interactive parser

The interactive parser allows you to create and preview alkanes before naming them gradually. Each carbon atom is associated with a unique id to which you can add more carbon atoms. Hydrogen atoms are placed automatically.

1. Type parse or parse interactive
2. Build your molecule by gradually adding carbon atoms to the existing ones
3. Type -1 to name the molecule

Manual parser

The manual parser allows you to enter carbon-carbon bonds manually and doesn't show a preview of the molecule. It is more useful for testing pre-crafted molecules. Hydrogen atoms are placed automatically.

1. Type parse manual
2. Enter the number N of carbon atoms in your molecule. Carbon atoms are named with numbers from 0 to N-1
3. Enter the number L of carbon-carbon bonds
4. Enter L lines describing the molecule (e.g.: 0 5 if carbon #0 and #5 are linked)

Configuration

The project comes with the files multiplicative.txt and names.txt. The first contains prefixes for repeated ramifications (dimethyl, triethyl) and the second the names of ramifications (pentyl, nonyl).

You may add more prefixes and ramification names to the list for bigger molecules.

Limitations

• Each carbon atom can have bonds with a maximum of four other atoms (sorry, this is how chemistry works)
• The default configuration can only name ramifications with up to 100 carbon atoms, and each ramification can have the same sub-ramification at most ten times.
• The interactive parser can handle at most 64 carbon atoms (there are only 64 ids). The manual parser has no such limitation
• The interactive previewer maps a 3D shape on a 2D plane. Therefore, some molecules can't be previewed. However, you can continue to build a molecule even tho it is not shown
• The interactive previewer is still a bit buggy

Contributing

Feel free to contribute to the project! Please follow the guidelines when contributing!

License

This project is licensed under the MIT License.