4. TheorChem2Blender - Highlighting atoms and bonds

Overview

TheorChem2Blender is a program that has 5 tabs. Which tabs to modify depend on the type of 3D file the user wants to create. For the simplest use of the program, you only need to specify the input, and convert it as output. The default output format is glb. Below is a continuation on how to use TheorChem2Blender, focused on highlighting atoms and bonds. Refer to (3) basic use for information about how to choose com input files to convert.

Input tab

  1. Leave .com as the input file

  2. Click on set to select the input name

  3. Go to inpuut_examples/com_files/organic/

  4. Select E-2-fluorovinyloxytrimethylsilane.com as the input

Customization tab

  1. Check the highlight atoms box to allow user input

Highlighting an atom or bond, step 1

  1. For this example type the following in the Atom list box:

C02, C03

  1. Check the highlight bonds box to allow user input

Selecting .com input, step 4

  1. To highlight bonds, specify the character that represents a given bond order. For this example, type the following in the Bonds list box:

C02=C03
Selecting .com input, step 5

  1. Click on the Convert! tab. Convert the input afterwards.

  2. Your file will appear by default in the output/ folder.

Note

🎥 To see a video recording of this walkthrough, visit the following link: Watch on YouTube

Previous: (3) Basic use Next: (5) For ionic compounds

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