GDB / Reymond Research Group
Jean-Louis Reymond Research Group at the University of Bern
Bern - Switzerland
Pinned Repositories
CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
drfp
An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
faerun-python
A python module for generating interactive views of chemical spaces.
map4
The MinHashed Atom Pair fingerprint of radius 2
mhfp
Molecular MHFP fingerprints for cheminformatics applications
MLpeptide
Machine Learning Designs Non-Hemolytic Antimicrobial Peptides
MultiStepRetrosynthesisTTL
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
RAscore
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
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.
GDB / Reymond Research Group's Repositories
reymond-group/smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
reymond-group/tmap
A very fast visualization library for large, high-dimensional data sets.
reymond-group/map4
The MinHashed Atom Pair fingerprint of radius 2
reymond-group/mhfp
Molecular MHFP fingerprints for cheminformatics applications
reymond-group/RAscore
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
reymond-group/faerun-python
A python module for generating interactive views of chemical spaces.
reymond-group/drfp
An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
reymond-group/CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
reymond-group/lore
WebGL engine for (big) data visualization.
reymond-group/MLpeptide
Machine Learning Designs Non-Hemolytic Antimicrobial Peptides
reymond-group/MultiStepRetrosynthesisTTL
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
reymond-group/faerun
Web-based visualization of large, high-dimensional datasets.
reymond-group/mapchiral
Chiral version of the MinHashed Atom-Pair Fingerprint
reymond-group/PeptideDesignGA
reymond-group/OpenNMT-py
reymond-group/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.
reymond-group/Coconut-TMAP-SVM
reymond-group/PDGA-MAP4_AP
reymond-group/LLM_classifier
reymond-group/MAP4-Chemical-Space-of-NPAtlas
The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning application
reymond-group/webMolCS
reymond-group/10E60
reymond-group/alchemical_pairs
reymond-group/pca
The tool chain to create colored maps for chemical spaces using incremental PCA and binning.
reymond-group/ML-PDGA-anticancer-peptides
reymond-group/LipidatedNPs
reymond-group/GPT3_classifier
reymond-group/mxfp_python
Open-source version of the MXFP fingerprint based on Python and the RDKit
reymond-group/NPstereo
Repository for the NPstereo chirality prediction tool
reymond-group/T25_analogs