Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

Chiral version of the MinHashed Atom-Pair Fingerprint

Molecular MHFP fingerprints for cheminformatics applications

The tool chain to create colored maps for chemical spaces using incremental PCA and binning.

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring systems. The code does not support full tree search and is intended as supplementary material to the published paper.

Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference