SDF molfile parser

main.go

@@ -0,0 +1,36 @@
+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()
+	}
+}
+