smiles2mol 1.0.2

Chemical structure generator from SMILES strings.

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.