# gochem gochem is a Go package that parses SDF (Structure-Data File) and MOL files to extract molecular data, converting it into structured Go types for further use in your applications. ## Features - Parse molecular structures from SDF and MOL files - Extract atom and bond data - Easily generate Go structs for molecule representation - Lightweight and fast ## Installation To install gochem, simply run: ```bash go get gitea.boner.be/bdnugget/gochem ``` ## Usage Here's how to use gochem to parse a MOL or SDF file: 1. Import the package in your Go file: ```go import ( "fmt" "gitea.boner.be/bdnugget/gochem" ) ``` 2. Parse a molecule file: ```go func main() { mol, err := gochem.ParseMolfile("path/to/yourfile.mol") if err != nil { fmt.Println("Error:", err) return } fmt.Println(mol) } ``` ## Command Line Usage You can read an SDF or MOL file from the command line by passing the file path as an argument: ```bash go run main.go path/to/yourfile.sdf ``` In your `main.go`, ensure that you retrieve the argument like this: ```go import ( "fmt" "os" "gitea.boner.be/bdnugget/gochem" ) func main() { if len(os.Args) < 2 { fmt.Println("Usage: go run main.go <path-to-molfile>") return } filePath := os.Args[1] mol, err := gochem.ParseMolfile(filePath) if err != nil { fmt.Println("Error:", err) return } fmt.Println(mol) } ``` ## License This project is licensed under the BSD 3-Clause License. See the [LICENSE](LICENSE) file for details. ```