GDB / Reymond Research Group (reymond-group)

GDB / Reymond Research Group

reymond-group

Geek Repo

Jean-Louis Reymond Research Group at the University of Bern

Location:Bern - Switzerland

Home Page:http://gdb.unibe.ch

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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:JavaScriptLicense:MITStargazers:445Issues:12Issues:144

tmap

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

map4

The MinHashed Atom Pair fingerprint of radius 2

Language:CSSLicense:MITStargazers:107Issues:7Issues:22

mhfp

Molecular MHFP fingerprints for cheminformatics applications

Language:PythonLicense:MITStargazers:85Issues:9Issues:6

RAscore

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

Language:PythonLicense:MITStargazers:79Issues:7Issues:9

faerun-python

A python module for generating interactive views of chemical spaces.

Language:HTMLLicense:MITStargazers:75Issues:11Issues:8

drfp

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

Language:Jupyter NotebookLicense:MITStargazers:61Issues:6Issues: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 NotebookLicense:MITStargazers:45Issues:12Issues:2

lore

WebGL engine for (big) data visualization.

Language:JavaScriptLicense:MITStargazers:30Issues:3Issues:1

MLpeptide

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Language:Jupyter NotebookLicense:MITStargazers:30Issues:7Issues:3

MultiStepRetrosynthesisTTL

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

Language:PythonLicense:NOASSERTIONStargazers:17Issues:6Issues:2

faerun

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

Language:JavaScriptLicense:MITStargazers:16Issues:4Issues:3

mapchiral

Chiral version of the MinHashed Atom-Pair Fingerprint

Language:PythonLicense:NOASSERTIONStargazers:16Issues:5Issues:0
Language:PythonLicense:MITStargazers:13Issues:5Issues:2

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:PythonLicense:MITStargazers:11Issues:7Issues:1

MAP4-Chemical-Space-of-NPAtlas

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

Language:Jupyter NotebookStargazers:5Issues:6Issues:0

pca

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

Language:PythonStargazers:4Issues:3Issues:0
Language:Jupyter NotebookStargazers:3Issues:5Issues:0

mxfp_python

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

Language:HTMLLicense:MITStargazers:3Issues:0Issues:0
Language:Jupyter NotebookLicense:MITStargazers:2Issues:5Issues:0
Language:Jupyter NotebookStargazers:1Issues:4Issues:0

NPstereo

Repository for the NPstereo chirality prediction tool

Language:Jupyter NotebookLicense:MITStargazers:1Issues:0Issues:0
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Language:HTMLLicense:MITStargazers:0Issues:5Issues:0