Welcome to RanDepict’s documentation!#
RanDepict, an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction styles and image augmentations) based on RDKit, CDK and Indigo.
For comments, bug reports or feature ideas, please use github issues or send an email to otto.brinkhaus@uni-jena.de and kohulan.rajan@uni-jena.de
Installation#
Install RanDepict in the command line using pip:
$ pip install RanDepict
Contents:
- RanDepict
- Depict chemical structures with CDK, RDKit, Indigo or PIKAChU
- Depict chemical structures with a random toolkit
- Create random depictions with random augmentations
- Create random depictions with cxSMILES with coordinates
- Create random hand-drawn like depictions
- Create and save a batch of images
- Create a batch of images while ensuring diversity using feature fingerprints
- Create and save a batch of images while ensuring diversity using feature fingerprints
- Artificial generation of SMILES that represent markush structures