Interaction Fingerprints for protein-ligand complexes and more
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!
Python for chemoinformatics
Interactive molecule viewer for 2D structures
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.
RadonPy is a Python library to automate physical property calculations for polymer informatics.
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
#计算机科学#Collection of data sets of molecules for a validation of properties inference
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
Draw molecules with plotly!