Metadata-Version: 2.1
Name: smiles2mol
Version: 1.0.2
Summary: Chemical structure generator from SMILES strings.
Home-page: https://github.com/s-inoue0108/smiles2mol
Author: Shota Inoue
License: MIT
Requires-Python: >= 3.10, < 3.12
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy<=1.26.4,>=1.25.2
Requires-Dist: rdkit>=2023.9.6
Requires-Dist: openbabel-wheel==3.1.1.22
Requires-Dist: networkx<=3.3,>=3.0
Requires-Dist: matplotlib>=3.10.0

# smiles2mol

## Installation

```bash
pip install smiles2mol
```

## Usage

### Generate Chemical Structure

Specify a SMILES string with the `-s` or `--smiles` option.

```bash
# e.g.) Ethanol
smiles2mol -s "CCO" -o ethanol.mol
```

The following formats can be output:

| Format | Explanation |
| :----- | :---------- |
| `mol`  | MDL mol file. |
| `mol2` | Sybyl mol2 file. |
| `pdb`  | Protein data bank file. |
| `gjf` or `com` | Gaussian input file. |
| `orcainp` | ORCA input file. |
| `svg` | 2D vector graphics. |

### Render Chemical Structure

Specifying `--render` renders the 3D chemical structure using Matplotlib.

```bash
smiles2mol -s "CCO" --render
```

### Other options

- `--iter`: Specify number of iterations for structural optimization.
- `-v` or `--version`: Display version.
- `-h` or `--help`: Display help.
