rdkit

There are 9 repositories under rdkit topic.

rdkit / rdkit
The official sources for the RDKit library
c-plus-plus cheminformatics python rdkit
Language:HTML 3139
datamol-io / datamol
Molecular Processing Made Easy.
python molecule rdkit drug-discovery drug-design molecules cheminformatics medicinal-chemistry
Language:Python 515
oddt / oddt
Open Drug Discovery Toolkit
scoring docking screening python rdkit openbabel cheminformatics
Language:Python 453
chemosim-lab / ProLIF
Interaction Fingerprints for protein-ligand complexes and more
molecular-dynamics rdkit drug-design docking cheminformatics mdanalysis drug-discovery
Language:Python 449
maabuu / posebusters
Plausibility checks for generated molecule poses.
docking molecule-generation rdkit testing
Language:Python 338
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.
autodock autodock-vina cheminformatics computational-biology drug-design drug-discovery drug-repurposing jupyter-notebook ledock mdanalysis molecular-docking openbabel protein protein-structure py3dmol rdkit
Language:Jupyter Notebook 272
wjm41 / molplotly
add-on to plotly which show molecule images on mouseover!
plotly-dash data-visualization rdkit cheminformatics molecule-viewer
Language:Python 257
Mishima-syk / py4chemoinformatics
Python for chemoinformatics
chemoinformatics scikit-learn cheminformatics python rdkit jupyter
Language:Jupyter Notebook 230
cbouy / mols2grid
Interactive molecule viewer for 2D structures
cheminformatics jupyter molecule-viewer python rdkit visualization
Language:Python 226
RadonPy / RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics materials-science polymer-simulation psi4 rdkit polymer-informatics
Language:Python 218
rdkit / rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
cheminformatics drug-discovery javascript molecule molecule-viewer molecule-visualization node-js npm rdkit react wasm
Language:Dockerfile 210
ScaffoldGraph
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.
rdkit networkx scaffold-networks scaffold-trees cheminformatics murcko fragments molecules scaffolds hiers chemistry computational-chemistry
Language:Python 187
mcs07 / MolVS
Molecule Validation and Standardization
cheminformatics chemistry python rdkit standardization validation
Language:Python 175
kuelumbus / rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
python pypi python-library rdkit cheminformatics pypi-package
Language:Python 136
joofio / py4chemoinformatics
Python for chemoinformatics
cheminformatics chemistry chemoinformatics cv deep-learning drug-design drug-discovery jupyter machine-learning python rdkit scikit-learn
Language:Jupyter Notebook 113
GLambard / Molecules_Dataset_Collection
Collection of data sets of molecules for a validation of properties inference
dataset molecule properties smiles machine-learning classification inference rdkit moleculenet
112
Mishima-syk / psikit
psi4+RDKit
chemistry quantum-chemistry chemoinformatics cheminformatics rdkit psi
Language:Python 104
grillazz / fastapi-redis
Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software
fastapi redis python python3 docker rdkit fastapi-redis api asyncio pydantic
Language:Python 82
rvianello / chemicalite
An SQLite extension for chemoinformatics applications.
rdkit sqlite
Language:C++ 60
Steinbeck-Lab / cheminformatics-microservice
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
cheminformatics chemistry docker microservices-architecture chemistry-development-kit openbabel rdkit reactjs
Language:JavaScript 58
dylanwal / chemistry_drawer
Draw molecules with plotly!
cheminformatics chemistry molecule plotly rdkit smiles chemical structure
Language:Python 49
liutairan / eMolFrag
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
python fragments brics-algorithm rdkit
Language:Python 49
chembience / chembience
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
docker django django-rest-framework rdkit docker-compose postgresql chemistry chemoinformatics python jupyter-notebook cheminformatics
Language:Python 46
kotori-y / Scopy
An integrated negative design python library for desirable HTS/VS database design
python rdkit cheminformatics drug-design compounds-filter pypi-package conda-packages drug-discovery
Language:Python 45
lhm30 / PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
target-prediction cheminformatics chemoinformatics protein-ligand-interactions applicability-domain reliability-density rdkit
Language:Python 41
ale94mleon / moldrug
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
chemical-space cheminformatics docking drug-design genetic-algorithm optimization-algorithms rdkit vina
Language:Python 37
InformaticsMatters / docker-rdkit
Lightweight RDKit images for production deployment
rdkit docker-image dockerfile lightweight-images
Language:Shell 36
InformaticsMatters / pipelines
Containerised components for cheminformatics and computational chemistry
dockerfile docker python squonk rdkit squonk-pipelines
Language:Python 36
apahl / mol_frame
Chemical Structure Handling for Pandas DataFrames
pandas rdkit
Language:Jupyter Notebook 33
suneelbvs / rdkit_tutorials
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
jupyter-notebook rdkit rdkit-chem python cheminformatics drug-design
Language:Jupyter Notebook 33
ecrl / graphchem
Graph-based machine learning for chemical property prediction
computational-chemistry graph-neural-networks message-passing pytorch pytorch-geometric rdkit
Language:Python 32
YunjaeChoi / vaemols
Variational Autoencoder for Molecules
tensorflow variational-autoencoder molecule rdkit
Language:Jupyter Notebook 32
RDMC
xiaoruiDong / RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
rdkit conformer molecule reaction
Language:Jupyter Notebook 29
paccmann_datasets
PaccMann / paccmann_datasets
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
pytorch chemoinformatics bioinformatics rdkit smiles deep-learning python
Language:Python 28
tandemai-inc / rdkit-mcp-server
MCP server that enables language models to interact with RDKit through natural language
cheminformatics chemistry drug-discovery llm mcp mcp-server rdkit
Language:Python 28
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.
machine-learning adverse-drug-reaction rdkit scikit-learn xgboost imbalanced-learning
Language:Jupyter Notebook 26

rdkit

rdkit / rdkit

datamol-io / datamol

oddt / oddt

chemosim-lab / ProLIF

maabuu / posebusters

AngelRuizMoreno / Jupyter_Dock

wjm41 / molplotly

Mishima-syk / py4chemoinformatics

cbouy / mols2grid

RadonPy / RadonPy

rdkit / rdkit-js

UCLCheminformatics / ScaffoldGraph

mcs07 / MolVS

kuelumbus / rdkit-pypi

joofio / py4chemoinformatics

GLambard / Molecules_Dataset_Collection

Mishima-syk / psikit

grillazz / fastapi-redis

rvianello / chemicalite

Steinbeck-Lab / cheminformatics-microservice

dylanwal / chemistry_drawer

liutairan / eMolFrag

chembience / chembience

kotori-y / Scopy

lhm30 / PIDGINv3

ale94mleon / moldrug

InformaticsMatters / docker-rdkit

InformaticsMatters / pipelines

apahl / mol_frame

suneelbvs / rdkit_tutorials

ecrl / graphchem

YunjaeChoi / vaemols

xiaoruiDong / RDMC

PaccMann / paccmann_datasets

tandemai-inc / rdkit-mcp-server

ricardoamferreira / Predicting-Adverse-Drug-Reactions-with-Machine-Learning