GDB / Reymond Research Group

smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

tmap

A very fast visualization library for large, high-dimensional data sets.

map4

The MinHashed Atom Pair fingerprint of radius 2

mhfp

Molecular MHFP fingerprints for cheminformatics applications

RAscore

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

faerun-python

A python module for generating interactive views of chemical spaces.

drfp

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

CASP-and-dataset-performance

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

lore

WebGL engine for (big) data visualization.

MLpeptide

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

MultiStepRetrosynthesisTTL

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

faerun

Web-based visualization of large, high-dimensional datasets.

mapchiral

Chiral version of the MinHashed Atom-Pair Fingerprint

PeptideDesignGA

OpenNMT-py

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.

Coconut-TMAP-SVM

PDGA-MAP4_AP

LLM_classifier

MAP4-Chemical-Space-of-NPAtlas

The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning application

webMolCS

10E60

alchemical_pairs

pca

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

ML-PDGA-anticancer-peptides

mxfp_python

Open-source version of the MXFP fingerprint based on Python and the RDKit

LipidatedNPs

GPT3_classifier

NPstereo

Repository for the NPstereo chirality prediction tool

T25_analogs