rdkit

There are 8 repositories under rdkit topic.

rdkit / rdkit
The official sources for the RDKit library
cheminformatics c-plus-plus python rdkit
Language:HTML 2452
datamol-io / datamol
Molecular Processing Made Easy.
python molecule rdkit drug-discovery drug-design molecules cheminformatics medicinal-chemistry
Language:Python 430
oddt / oddt
Open Drug Discovery Toolkit
scoring docking screening python rdkit openbabel cheminformatics
Language:Python 394
chemosim-lab / ProLIF
Interaction Fingerprints for protein-ligand complexes and more
molecular-dynamics rdkit drug-design docking cheminformatics mdanalysis drug-discovery
Language:Python 325
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.
molecular-docking autodock autodock-vina ledock mdanalysis rdkit openbabel cheminformatics computational-biology jupyter-notebook py3dmol protein protein-structure drug-discovery drug-repurposing drug-design
Language:Jupyter Notebook 246
wjm41 / molplotly
add-on to plotly which show molecule images on mouseover!
plotly-dash data-visualization rdkit cheminformatics molecule-viewer
Language:Python 231
Mishima-syk / py4chemoinformatics
Python for chemoinformatics
chemoinformatics scikit-learn cheminformatics python rdkit jupyter
Language:Jupyter Notebook 217
cbouy / mols2grid
Interactive molecule viewer for 2D structures
cheminformatics jupyter molecule-viewer python rdkit visualization
Language:Python 205
maabuu / posebusters
Plausibility checks for generated molecule poses.
docking molecule-generation rdkit testing
Language:Python 171
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 158
mcs07 / MolVS
Molecule Validation and Standardization
rdkit python chemistry cheminformatics standardization validation
Language:Python 146
rdkit / rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
cheminformatics rdkit javascript wasm react npm node-js molecule molecule-viewer molecule-visualization drug-discovery
Language:Dockerfile 122
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 121
kuelumbus / rdkit-pypi
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
cheminformatics pypi pypi-package python python-library rdkit
Language:Python 119
joofio / py4chemoinformatics
Python for chemoinformatics
chemoinformatics cheminformatics python rdkit jupyter scikit-learn deep-learning chemistry drug-discovery drug-design cv machine-learning
Language:Jupyter Notebook 103
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
94
Mishima-syk / psikit
psi4+RDKit
cheminformatics chemistry chemoinformatics psi quantum-chemistry rdkit
Language:Python 93
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 76
rvianello / chemicalite
An SQLite extension for chemoinformatics applications.
rdkit sqlite
Language:C++ 53
liutairan / eMolFrag
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
python fragments brics-algorithm rdkit
Language:Python 45
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 44
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 42
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 39
dylanwal / chemistry_drawer
Draw molecules with plotly!
cheminformatics chemistry molecule plotly rdkit smiles chemical structure
Language:Python 33
InformaticsMatters / docker-rdkit
Lightweight RDKit images for production deployment
rdkit docker-image dockerfile lightweight-images
Language:Shell 33
InformaticsMatters / pipelines
Containerised components for cheminformatics and computational chemistry
dockerfile docker python squonk rdkit squonk-pipelines
Language:Python 33
apahl / mol_frame
Chemical Structure Handling for Pandas DataFrames
pandas rdkit
Language:Jupyter Notebook 31
ecrl / graphchem
Graph-based machine learning for chemical property prediction
computational-chemistry graph-neural-networks message-passing pytorch pytorch-geometric rdkit
Language:Python 28
YunjaeChoi / vaemols
Variational Autoencoder for Molecules
tensorflow variational-autoencoder molecule rdkit
Language:Jupyter Notebook 28
Ramprasad-Group / polygnn
polyGNN is a Python library to automate ML model training for polymer informatics.
data-driven-design data-science machine-learning materials-informatics materials-science polymer polymer-informatics rdkit artificial-intelligence graph-neural-network
Language:Python 27
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 26
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 25
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 23
rdkit-rs / rdkit-sys
Rust crate for linking against the RDKit C++ API
rdkit rust
21
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 20
greglandrum / rdkit-blog-fastpages
cheminformatics rdkit computational-chemistry
Language:Jupyter Notebook 19

rdkit

rdkit / rdkit

datamol-io / datamol

oddt / oddt

chemosim-lab / ProLIF

AngelRuizMoreno / Jupyter_Dock

wjm41 / molplotly

Mishima-syk / py4chemoinformatics

cbouy / mols2grid

maabuu / posebusters

UCLCheminformatics / ScaffoldGraph

mcs07 / MolVS

rdkit / rdkit-js

RadonPy / RadonPy

kuelumbus / rdkit-pypi

joofio / py4chemoinformatics

GLambard / Molecules_Dataset_Collection

Mishima-syk / psikit

grillazz / fastapi-redis

rvianello / chemicalite

liutairan / eMolFrag

chembience / chembience

kotori-y / Scopy

lhm30 / PIDGINv3

dylanwal / chemistry_drawer

InformaticsMatters / docker-rdkit

InformaticsMatters / pipelines

apahl / mol_frame

ecrl / graphchem

YunjaeChoi / vaemols

Ramprasad-Group / polygnn

suneelbvs / rdkit_tutorials

PaccMann / paccmann_datasets

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

rdkit-rs / rdkit-sys

xiaoruiDong / RDMC

greglandrum / rdkit-blog-fastpages