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rdkit

Here are 181 public repositories matching this topic...

rdkit / rdkit

The official sources for the RDKit library

python c-plus-plus cheminformatics rdkit

Updated Nov 21, 2024
HTML

datamol-io / datamol

Molecular Processing Made Easy.

python cheminformatics molecule drug-discovery rdkit drug-design molecules medicinal-chemistry

Updated Jun 10, 2024
Python

oddt / oddt

Open Drug Discovery Toolkit

python cheminformatics scoring docking screening rdkit openbabel

Updated Dec 13, 2022
Python

chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more

cheminformatics molecular-dynamics drug-discovery docking rdkit drug-design mdanalysis

Updated Oct 26, 2024
Python

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.

cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol

Updated Oct 30, 2023
Jupyter Notebook

wjm41 / molplotly

add-on to plotly which show molecule images on mouseover!

cheminformatics data-visualization rdkit plotly-dash molecule-viewer

Updated Apr 10, 2024
Python

maabuu / posebusters

Plausibility checks for generated molecule poses.

testing docking rdkit molecule-generation

Updated Aug 13, 2024
Python

Mishima-syk / py4chemoinformatics

Python for chemoinformatics

python jupyter cheminformatics scikit-learn rdkit chemoinformatics

Updated Jun 26, 2021
Jupyter Notebook

cbouy / mols2grid

Interactive molecule viewer for 2D structures

visualization python jupyter cheminformatics rdkit molecule-viewer

Updated Dec 25, 2023
Python

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.

fragments chemistry cheminformatics networkx computational-chemistry rdkit molecules scaffolds murcko scaffold-networks scaffold-trees hiers

Updated Jan 27, 2022
Python

mcs07 / MolVS

Molecule Validation and Standardization

python validation chemistry cheminformatics standardization rdkit

Updated Apr 16, 2020
Python

rdkit / rdkit-js

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

react javascript npm cheminformatics molecule wasm drug-discovery node-js rdkit molecule-visualization molecule-viewer

Updated Nov 20, 2024
Dockerfile

RadonPy / RadonPy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

data-science polymer simulation modeling molecular-dynamics molecular-dynamics-simulation lammps rdkit materials-science materials-informatics data-driven-design polymer-simulation high-throughput-computing psi4 polymer-informatics

Updated Dec 26, 2023
Python

kuelumbus / rdkit-pypi

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

python cheminformatics python-library pypi rdkit pypi-package

Updated Nov 12, 2024
Python

joofio / py4chemoinformatics

Python for chemoinformatics

python machine-learning deep-learning jupyter chemistry cheminformatics scikit-learn cv drug-discovery rdkit chemoinformatics drug-design

Updated Feb 10, 2021
Jupyter Notebook

GLambard / Molecules_Dataset_Collection

Collection of data sets of molecules for a validation of properties inference

machine-learning molecule inference dataset properties classification rdkit smiles moleculenet

Updated Jun 18, 2018

Mishima-syk / psikit

psi4+RDKit

chemistry cheminformatics psi quantum-chemistry rdkit chemoinformatics

Updated Dec 10, 2022
Python

grillazz / fastapi-redis

Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software

python api docker redis python3 asyncio rdkit pydantic fastapi fastapi-redis

Updated Nov 8, 2024
Python

rvianello / chemicalite

An SQLite extension for chemoinformatics applications.

Updated May 3, 2024
C++

liutairan / eMolFrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

python fragments rdkit brics-algorithm

Updated Sep 3, 2020
Python

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