GDB / Reymond Research Group

reymond-group

Jean-Louis Reymond Research Group at the University of Bern

Bern - Switzerland

http://gdb.unibe.ch

GDB / Reymond Research Group's repositories

smilesDrawer

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

Language:JavaScriptMIT406 12 144

tmap

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

Language:C++202 13 40

map4

The MinHashed Atom Pair fingerprint of radius 2

Language:CSSMIT100 7 21

mhfp

Molecular MHFP fingerprints for cheminformatics applications

Language:PythonMIT81 8 5

RAscore

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

Language:PythonMIT75 7 9

faerun-python

A python module for generating interactive views of chemical spaces.

Language:HTMLMIT73 11 8

drfp

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

Language:Jupyter NotebookMIT58 6 4

CASP-and-dataset-performance

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

Language:Jupyter NotebookMIT43 12 2

lore

WebGL engine for (big) data visualization.

Language:JavaScriptMIT30 3 1

MLpeptide

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Language:Jupyter NotebookMIT29 7 2

faerun

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

Language:JavaScriptMIT15 4 3

MultiStepRetrosynthesisTTL

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

Language:PythonNOASSERTION15 50

PeptideDesignGA

Language:Python14 60

OpenNMT-py

Language:PythonMIT13 5 1

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.

Language:PythonMIT11 7 1

mapchiral

Chiral version of the MinHashed Atom-Pair Fingerprint

Language:PythonNOASSERTION10 40

GDBChEMBL

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

Language:Python9 5 1

PDGA-MAP4_AP

Language:Python7 6 1

Coconut-TMAP-SVM

Language:HTMLMIT6 5 1

LLM_classifier

Language:Jupyter Notebook6 40

MAP4-Chemical-Space-of-NPAtlas

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

Language:Jupyter Notebook5 60

webMolCS

5 60

pca

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

Language:Python4 30

SimilaritySearch

Language:JavaScript4 6 1

alchemical_pairs

Language:HTML3 40

ML-PDGA-anticancer-peptides

Language:Jupyter Notebook3 50

mxfp_python

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

Language:HTMLMIT3 40

LipidatedNPs

Language:Jupyter NotebookMIT2 50

GPT3_classifier

Language:Jupyter Notebook1 40

T25_analogs

Language:HTMLMIT050