GDB / Reymond Research Group's repositories
smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
faerun-python
A python module for generating interactive views of chemical spaces.
CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
MultiStepRetrosynthesisTTL
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
RingBreaker
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.
MAP4-Chemical-Space-of-NPAtlas
The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning application
mxfp_python
Open-source version of the MXFP fingerprint based on Python and the RDKit