rdkit/OCEAN rdkit/OCEAN

  • Stars
    star
    11
  • Rank 1,694,829 (Top 34 %)
  • Language
    JavaScript
  • Created over 8 years ago
  • Updated over 4 years ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
rdkit/OCEAN
github

rdkit

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

OCEAN - Optimized Cross rEActivity estimatioN

More Repositories

1

rdkit

The official sources for the RDKit library
HTML
2,632
star
2

rdkit-tutorials

Tutorials to learn how to work with the RDKit
Jupyter Notebook
191
star
3

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
Python
157
star
4

rdkit-js

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Dockerfile
103
star
5

UGM_2020

Materials from the (virtual) 2020 RDKit UGM
Jupyter Notebook
51
star
6

django-rdkit

Python
51
star
7

conda-rdkit

Conda build recipe for the rdkit
C
46
star
8

UGM_2022

Materials from the 2022 UGM
Jupyter Notebook
42
star
9

homebrew-rdkit

Homebrew formula for rdkit
Ruby
40
star
10

UGM_2021

Materials from the (virtual) 2021 RDKit UGM
Jupyter Notebook
40
star
11

RDKitjs-legacy

Obsolete codebase, please do not use.
HTML
32
star
12

CheTo

CheTo - Chemical Topic Modeling
Jupyter Notebook
31
star
13

UGM_2016

Materials from the 2016 RDKit UGM
Jupyter Notebook
29
star
14

neo4j-rdkit

Java
26
star
15

shape-it

Updated version of Silicos-it's shape-based alignment tool
C++
26
star
16

knime-rdkit

The RDKit nodes for the KNIME Analytics Platform
Java
25
star
17

PREFER

Python
24
star
18

AutomatedSeriesClassification

Jupyter Notebook
22
star
19

rdkit-orig

Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/
C++
22
star
20

benchmarking_platform

Python
22
star
21

rdkit-structure-renderer

JavaScript package for interactive rendering of 2D chemical structures in the browser.
HTML
18
star
22

mongo-rdkit

GSoC 2020 project to integrate the RDKit and MongoDb
Python
16
star
23

UGM_2019

HTML
15
star
24

org.rdkit.lucene

Lucene Chemical Index based on RDKit functionality.
Java
12
star
25

lmnb

LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Naive Bayes implementation.
Python
11
star
26

UGM_2013

9
star
27

rdkit_containers

Containers for building and working with the RDKit
Dockerfile
8
star
28

UGM_2015

Materials from the 2015 RDKit UGM
HTML
7
star
29

UGM_2014

Materials from the 2014 RDKit UGM
JavaScript
7
star
30

UGM_2017

2017 RDKit UGM
Jupyter Notebook
5
star
31

UGM_2023

Materials from the 2023 RDKit UGM
1
star
32

rdkit-build-helpers

Recipes to build RDKit artifacts (e.g., Java and C# libraries, NuGet packages) and some usage examples
C#
1
star