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Search results for cheminformatics rdkit

cheminformatics x

27 search results found

Rdkit ⭐ 2,323

The official sources for the RDKit library

Datamol ⭐ 437

Molecular Processing Made Easy.

Interaction Fingerprints for protein-ligand complexes and more

Open Drug Discovery Toolkit

Jupyter_dock ⭐ 215

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.

Molplotly ⭐ 200

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

Mols2grid ⭐ 195

Interactive molecule viewer for 2D structures

Scaffoldgraph ⭐ 148

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

Py4chemoinformatics ⭐ 147

Python for chemoinformatics

Rdkit Pypi ⭐ 112

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

Rdkit Js ⭐ 103

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

Molecule Validation and Standardization

Py4chemoinformatics ⭐ 53

Python for chemoinformatics

Chembience ⭐ 33

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

An integrated negative design python library for desirable HTS/VS database design

Pidginv3 ⭐ 15

Protein target prediction using random forests and reliability-density neighbourhood analysis

Pipelines ⭐ 13

Containerised components for cheminformatics and computational chemistry

Smash molecule and obtain significant fragments

Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"

MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space

The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit

[paused development] Large scale concurrent chemical search using RDKit cartridge, Oat++ and native Postgres & C++ features.

Docker Postgres Rdkit ⭐ 5

PostgreSQL Docker image with RDKit cartridge

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

Docker Rdkit ⭐ 5

RDKit Docker images

Rdkit Provider ⭐ 5

instantiate an RDKit web worker in a React context

Related Searches

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1-27 of 27 search results

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