README

README.md

@@ -1,24 +1,85 @@
-# SDF Molfile parser and molecule renderer with Raylib
+# gochem
 
-## Compilation
+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.
-```sh
-zig cc -o test -lraylib -L /usr/local/lib -I /usr/local/include main.c -DDEBUG
-or
-gcc $(pkg-config --cflags raylib) -L/usr/local/lib main.c -lraylib -lGL -lm -lpthread -ldl -lrt -lX11 -o ass -DDEBUG 
-```
-Or without DEBUG flag to omit debug logging
 
-## Example files
+## Features
-SDF molfiles of ethanol and methyl vinyl ketone are available. 3D SVG images were generated from these using OpenBabel for comparison with the Raymol output.
+
-Conversion command:
+- Parse molecular structures from SDF and MOL files
-```sh
+- Extract atom and bond data
-obabel methyl-vinyl-ketone.sdf -Omethyl-vinyl-ketone.svg -xS
+- Easily generate Go structs for molecule representation
+- Lightweight and fast
+
+## Installation
+
+To install gochem, simply run:
+
+```bash
+go get gitea.boner.be/bdnugget/gochem
 ```
 
-## TODO
+## Usage
-- Drag and drop molfiles [Raylib supporst this nicely](https://www.raylib.com/examples/core/loader.html?name=core_drop_files)
-- Use meshes instead of DrawSphere/Cylinder for performance (GPU already getting toasty)
-- Use periodic table data for colors and bond properties etc, made an `Element` struct for this
 
+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.
+``` 
 
-By [@bdnugget](https://t.me/bdnugget)