Discover reymond-group/MAP4-Chemical-Space-of-NPAtlas Open Source

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

smilesDrawer

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

JavaScript

434

tmap

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

C++

210

map4

The MinHashed Atom Pair fingerprint of radius 2

CSS

mhfp

Molecular MHFP fingerprints for cheminformatics applications

Python

faerun-python

A python module for generating interactive views of chemical spaces.

HTML

RAscore

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

Python

drfp

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

Jupyter Notebook

CASP-and-dataset-performance

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

Jupyter Notebook

lore

WebGL engine for (big) data visualization.

JavaScript

MLpeptide

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Jupyter Notebook

faerun

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

JavaScript

OpenNMT-py

Python

PeptideDesignGA

Python

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.

Python

virtual-reality-chemical-space

Visualizing chemical spaces in virtual reality.

GDBChEMBL

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

Python

MultiStepRetrosynthesisTTL

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

Python

webMolCS

Coconut-TMAP-SVM

HTML

PDGA-MAP4_AP

Python

pca

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

Python

underdarkgo

Working in the underground to keep the data coming.

ML-PDGA-anticancer-peptides

Jupyter Notebook

SimilaritySearch

JavaScript

mxfp_python

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

LipidatedNPs

alchemical_pairs

GPT3_classifier

reymond-group/MAP4-Chemical-Space-of-NPAtlas

reymond-group

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