package main 

import (
  "fmt"
  "os"
  "log"
  "gitea.boner.be/bdnugget/gochem/gochem"
)

func main() {
	if len(os.Args) < 2 {
		log.Fatalf("Usage: %s <path_to_molfile>", os.Args[0])
	}

	filePath := os.Args[1]

	molecule, err := gochem.ParseSDF(filePath)
	if err != nil {
		log.Fatalf("Error parsing SDF file: %v", err)
	}

	printMolecule(molecule)
}

func printMolecule(mol *gochem.Molecule) {
	fmt.Printf("Molecule with %d atoms:\n", mol.NumAtoms)
	for _, atom := range mol.Atoms {
		fmt.Printf("Atom #%d: %s (%.2f, %.2f, %.2f)\n", atom.Idx, atom.AtomType, atom.X, atom.Y, atom.Z)
		fmt.Printf("  Neighbours: ")
		for _, neighbour := range atom.Neighbours {
			fmt.Printf("%s ", neighbour.AtomType)
		}
		fmt.Println()
	}
}