GDB / Reymond Research Group (@reymond-group)
Guthub

reymond-group

Twitter logo Share LinkedIn logo Share Facebook logo Share

Top repositories

1

smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
JavaScript
434
star
2

tmap

A very fast visualization library for large, high-dimensional data sets.
C++
210
star
3

map4

The MinHashed Atom Pair fingerprint of radius 2
CSS
83
star
4

mhfp

Molecular MHFP fingerprints for cheminformatics applications
Python
71
star
5

faerun-python

A python module for generating interactive views of chemical spaces.
HTML
67
star
6

RAscore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
Python
62
star
7

drfp

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
Jupyter Notebook
43
star
8

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
35
star
9

lore

WebGL engine for (big) data visualization.
JavaScript
30
star
10

MLpeptide

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides
Jupyter Notebook
25
star
11

faerun

Web-based visualization of large, high-dimensional datasets.
JavaScript
16
star
12

OpenNMT-py

Python
12
star
13

PeptideDesignGA

Python
12
star
14

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
10
star
15

virtual-reality-chemical-space

Visualizing chemical spaces in virtual reality.
C#
8
star
16

GDBChEMBL

Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference
Python
7
star
17

MultiStepRetrosynthesisTTL

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions
Python
6
star
18

webMolCS

5
star
19

Coconut-TMAP-SVM

HTML
5
star
20

MAP4-Chemical-Space-of-NPAtlas

The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning application
Jupyter Notebook
5
star
21

PDGA-MAP4_AP

Python
4
star
22

pca

The tool chain to create colored maps for chemical spaces using incremental PCA and binning.
Python
4
star
23

underdarkgo

Working in the underground to keep the data coming.
Go
3
star
24

ML-PDGA-anticancer-peptides

Jupyter Notebook
3
star
25

SimilaritySearch

JavaScript
3
star
26

mxfp_python

Open-source version of the MXFP fingerprint based on Python and the RDKit
HTML
3
star
27

LipidatedNPs

Jupyter Notebook
2
star
28

alchemical_pairs

HTML
1
star
29

GPT3_classifier

Jupyter Notebook
1
star