rdkit
There are 239 repositories under rdkit topic.
rdkit/rdkit
The official sources for the RDKit library
datamol-io/datamol
Molecular Processing Made Easy.
oddt/oddt
Open Drug Discovery Toolkit
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
maabuu/posebusters
Plausibility checks for generated molecule poses.
AngelRuizMoreno/Jupyter_Dock
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.
wjm41/molplotly
add-on to plotly which show molecule images on mouseover!
Mishima-syk/py4chemoinformatics
Python for chemoinformatics
cbouy/mols2grid
Interactive molecule viewer for 2D structures
RadonPy/RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
rdkit/rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
UCLCheminformatics/ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
mcs07/MolVS
Molecule Validation and Standardization
kuelumbus/rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
joofio/py4chemoinformatics
Python for chemoinformatics
GLambard/Molecules_Dataset_Collection
Collection of data sets of molecules for a validation of properties inference
Mishima-syk/psikit
psi4+RDKit
grillazz/fastapi-redis
Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software
rvianello/chemicalite
An SQLite extension for chemoinformatics applications.
Steinbeck-Lab/cheminformatics-microservice
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
dylanwal/chemistry_drawer
Draw molecules with plotly!
liutairan/eMolFrag
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
chembience/chembience
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
kotori-y/Scopy
An integrated negative design python library for desirable HTS/VS database design
lhm30/PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
ale94mleon/moldrug
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
InformaticsMatters/docker-rdkit
Lightweight RDKit images for production deployment
InformaticsMatters/pipelines
Containerised components for cheminformatics and computational chemistry
apahl/mol_frame
Chemical Structure Handling for Pandas DataFrames
suneelbvs/rdkit_tutorials
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
ecrl/graphchem
Graph-based machine learning for chemical property prediction
YunjaeChoi/vaemols
Variational Autoencoder for Molecules
xiaoruiDong/RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
PaccMann/paccmann_datasets
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
tandemai-inc/rdkit-mcp-server
MCP server that enables language models to interact with RDKit through natural language
ricardoamferreira/Predicting-Adverse-Drug-Reactions-with-Machine-Learning
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.