#

rdkit

Here are 183 public repositories matching this topic...

rdkit / rdkit

The official sources for the RDKit library

python c-plus-plus cheminformatics rdkit

Updated Nov 30, 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 Nov 27, 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 30, 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 21, 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

Improve this page

Add a description, image, and links to the rdkit topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the rdkit topic, visit your repo's landing page and select "manage topics."