README.md

Build CNT

Build armchair carbon nanotube (CNT) structures with optional functionalization. Output format: MOL2.

Requirements

• Python 3
• NumPy
• RDKit (optional, for enhanced bond perception)

Usage

python buildcnt.py [options] output.mol2

Options

Option	Description	Default
-n, --index	Nanotube index n	8
-l, --length	CNT backbone length (Å)	20.0
-f, --functionalization	Type: none, oh, cooh, coo, amide	none
--amide-angle	Tilt angle for amide bond axis (degrees)	60.0
--no-stagger	Disable staggered amide plane arrangement	-
--use-rdkit	Use RDKit for bond perception	-

Examples

python buildcnt.py -n 8 -l 20.0 output.mol2
python buildcnt.py -n 6 -l 15.0 -f amide --amide-angle 45.0 cnt_amide.mol2
python buildcnt.py -n 8 -l 20.0 -f oh cnt_oh.mol2

License

Freeware. You can use, modify and redistribute the source.