The official sources for the RDKit library
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Updated
May 17, 2024 - HTML
The official sources for the RDKit library
Python for chemoinformatics
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Interaction Fingerprints for protein-ligand complexes and more
Molecule Validation and Standardization
Molecular Processing Made Easy.
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Collection of data sets of molecules for a validation of properties inference
Python for chemoinformatics
add-on to plotly which show molecule images on mouseover!
Interactive molecule viewer for 2D structures
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
Containerised components for cheminformatics and computational chemistry
psi4+RDKit
RadonPy is a Python library to automate physical property calculations for polymer informatics.
PostgreSQL Docker image with RDKit cartridge
The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using the databases SIDER and OFFSIDES.
An integrated negative design python library for desirable HTS/VS database design
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