Smiles visualizer

Use this tool to visualize a grid of smiles. This can be used to explore the latent space of a variational auto encoder like https://github.com/JulianNaumann/grammarVAE

Requirements

Requires Python 3 and Chemspider to be installed. To install the chemspider library, do pip3 install chemspipy

ChemSpider API key

For access to the ChemSpider database (https://www.chemspider.com) you need to obtain your own API key from your profile page (http://www.chemspider.com/UserProfile.aspx) and put it into apikey.txt.

Use sample

To use the provided sample, type smilesvis.py ./samples/smiles.txt

Usage

usage: smilesvis.py [-h] [-v] [--key API_KEY] SMILESFILE

SMILES molecule grid visualizer

positional arguments:
  SMILESFILE     Grid of smiles strings

optional arguments:
  -h, --help     show this help message and exit
  -v, --verbose  Display download status
  --key API_KEY  ChemSpider API key (if not provided in apikey.txt file)```