Chemical structure generator from SMILES strings.
Project description
smiles2mol
Installation
pip install smiles2mol
Usage
Generate Chemical Structure
Specify a SMILES string with the -s or --smiles option.
# 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.
smiles2mol -s "CCO" --render
Other options
- `--iter`: Specify number of iterations for structural optimization.
- `-v` or `--version`: Display version.
- `-h` or `--help`: Display help.
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