RanDepict 1.1.0

• Update script for tfrecord dataset generation
  • Manual handling of processes for multiprocessing
  • Dead processes are shut down automatically
    • We previously had problems with multiprocessing's starmap function as processes froze and nothing happened after a while (when generating datasets of hundreds of millions of images). We have not really found the root of the problem here, as we do not know why the processes froze in the first place. It only started occurring with the generation of markush structure dataset with the implementation of PIKAChU. We need to take a closer look at this eventually. On the bright side - it works now and has been tested with the creation of a dataset of >500,000,000 markush structures.

RanDepict 1.0.9

• install PIKAChU from Pypi
• setup and tox updated for Python 3.10

RanDepict 1.0.8

What's Changed

• Add script for fingerprint-based generation of structure depiction datasets. The script generates a set of structure depictions and the same set of depictions with augmentations. We hope to be able to better analyse the effect of the augmentations on our OCSR results.
• Does not really belong here, but is relevant: PIKAChU did not close plots after returning an array that represents the structure depiction. This was fixed here.
• Add contribution statistics by @Kohulan in #18

Full Changelog: 1.0.7...1.0.8

RanDepict 1.0.7

Bugfix for generation of fingerprint-based bis datasets

RanDepict 1.0.6

• Added PIKAChU depiction functions

• Added markush structure depictions

• Depiction feature fingerprints for the above-mentioned features are still missing

RanDepict 1.0.5

• Implementation of Feature Fingerprints to ensure diversity
• Addition of documentation, tutorial and examples
• A lot of smaller fixes

RanDepict 1.0.3

• Fixed broken selection of random depiction options with Indigo
• Indigo depictions are no longer saved in temporary files

RanDepict v1.0.2

Changelog

• Fixed error when accidentally checking truth value of an array.
• Handle problem with RDKit not being able to read some SMILES.
• Minor bug fixes.
• Deployed on PyPI.

RanDepict 1.0.0

This is the first release 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. We hope to contribute to facilitating the creation of diverse training datasets for deep learning-based OCSR tools.