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:

go get gitea.boner.be/bdnugget/gochem

Usage

Here's how to use gochem to parse a MOL or SDF file:

Import the package in your Go file:

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

Parse a molecule file:

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:

go run main.go path/to/yourfile.sdf

In your main.go, ensure that you retrieve the argument like this:

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 file for details.