285 results for “topic:rdkit”
The official sources for the RDKit library
Molecular Processing Made Easy.
Interaction Fingerprints for protein-ligand complexes and more
Open Drug Discovery Toolkit
Plausibility checks for generated molecule poses.
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.
add-on to plotly which show molecule images on mouseover!
Interactive molecule viewer for 2D structures
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Python for chemoinformatics
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Molecule Validation and Standardization
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
Collection of data sets of molecules for a validation of properties inference
psi4+RDKit
Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
An SQLite extension for chemoinformatics applications.
Draw molecules with plotly!
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
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
Protein target prediction using random forests and reliability-density neighbourhood analysis
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
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rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
Containerised components for cheminformatics and computational chemistry
MCP server that enables language models to interact with RDKit through natural language
Graph-based machine learning for chemical property prediction