## SMILES Splitter Script

The file splitter script (`split_file.sh`) is used to split large SMILES files into smaller parts.

### Usage

```bash
./split_smi.sh <input_file> [max_size_mb]
```

- `<input_file>`: The SMILES file to split
- `[max_size_mb]`: Optional. The maximum size of each part in MB (default: 1024)

### Running with xargs for parallel processing

To split multiple files in parallel:

```bash
find . -name "*.smi" | xargs -n1 -P$(nproc) ./split_file.sh
```

To specify a custom size (e.g., 500 MB):

```bash
find . -name "*.smi" | xargs -n2 -P$(nproc) ./split_file.sh {} 500
```

Note: This script will delete the original file if it was split successfully.

## SELFIES Converter Script

The SELFIES converter script (`selfies_converter.py`) converts SMILES files to SELFIES format.

### Usage

```bash
python selfies_converter.py <input_file> [-v] [-b BATCH_SIZE]
```

- `<input_file>`: The SMILES file to convert
- `-v, --verbose`: Optional. Increase output verbosity
- `-b BATCH_SIZE, --batch-size BATCH_SIZE`: Optional. Batch size for processing (default: 10000)

### Running with find and xargs for parallel processing

To convert all .smi files in parallel:

```bash
find . -name "*.smi" | xargs -I {} -P$(nproc) sh -c 'python selfies_converter.py {}'
```

To convert files and remove the original .smi files after successful conversion:

```bash
find . -name "*.smi" | xargs -I {} -P$(nproc)  sh -c 'python selfies_converter.py {} && rm {}'
```

Note: Be cautious when using the command that removes original files. Ensure you have backups before running it.

With gz:
```bash
find . -name "*.smi.gz" | xargs -P$(nproc) -I {} sh -c 'f="{}"; g="${f%.gz}"; gzip -dc "$f" > "$g" && python selfies_converter.py "$g" && rm "$g" && rm "$f"'
```


## Output

Both scripts will create output files in the same directory as the input files:

- The file splitter creates `<original_name>.part01.smi`, `<original_name>.part02.smi`, etc.
- The SELFIES converter creates `<original_name>.selfies` for the converted file and `<original_name>.alph` for the alphabet file.