37 lines
730 B
Go
37 lines
730 B
Go
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package main
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import (
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"fmt"
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"os"
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"log"
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"gitea.boner.be/bdnugget/gochem/gochem"
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)
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func main() {
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if len(os.Args) < 2 {
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log.Fatalf("Usage: %s <path_to_molfile>", os.Args[0])
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}
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filePath := os.Args[1]
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molecule, err := gochem.ParseSDF(filePath)
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if err != nil {
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log.Fatalf("Error parsing SDF file: %v", err)
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}
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printMolecule(molecule)
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}
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func printMolecule(mol *gochem.Molecule) {
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fmt.Printf("Molecule with %d atoms:\n", mol.NumAtoms)
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for _, atom := range mol.Atoms {
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fmt.Printf("Atom #%d: %s (%.2f, %.2f, %.2f)\n", atom.Idx, atom.AtomType, atom.X, atom.Y, atom.Z)
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fmt.Printf(" Neighbours: ")
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for _, neighbour := range atom.Neighbours {
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fmt.Printf("%s ", neighbour.AtomType)
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}
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fmt.Println()
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}
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}
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