awesome-cheminformatics
github.com/hsiaoyi0504/awesome-cheminformatics ↗A curated list of Cheminformatics libraries and software.
Use this list with your AI agent
Add the Context Awesome MCP server to Claude, Cursor, or any MCP client, then ask:
"Show me virtual machine resources from awesome-cheminformatics"
Installation instructions →What's inside
Applications
- 3D e-Chem Virtual MachineVirtual Machine
Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows
- AutoDock VinaDocking
Molecular docking and virtual screening.
- BCL::CommonsCommand Line Tools
- ChimeraVisualization
Highly extensible program for interactive molecular visualization and analysis.
- ChimeraXVisualization
The next-generation molecular visualization program, following UCSF Chimera. Source is available
- DataWarriorVisualization
A program for data Visualization and analysis which combines dynamic graphical views and interactive row filtering with chemical intelligence.
Libraries
- 3Dmol.jsVisualization
An object-oriented, webGL based JavaScript library for online molecular visualization.
- Align-itMolecular Descriptors
Align molecules according their pharmacophores.
- ambitWeb APIs
offers chemoinformatics functionality via REST web services.
- Auto-QChemOthers
an automated workflow for the generation and storage of DFT calculations for organic molecules.
- BeakerWeb APIs
- cclibMolecular Dynamics
Parsers and algorithms for computational chemistry logfiles.
See Also
- awesome-molecular-docking
A curated list of molecular docking software, datasets, and other closely related resources.
- awesome-python-chemistry
Another list focuses on Python stuff related to Chemistry.
- awesome-small-molecule-ml
A list of papers, data sets, and other resources for machine learning for small-molecule drug discovery.
- deeplearning-biology
Chemoinformatics and drug discovery section in deeplearning-biology repo.
- MolSSI Molecular Software Database
Resources
- BigChemCourses
All lectures of
- chem-bla-icsBlogs
Blog of
- ChEMBL blogBlogs
ChEMBL on GitHub.
- CheminformaniaBlogs
Blog of
- Cheminformatics 2.0Blogs
Blog of
- Cheminformatics OLCCCourses
Cheminformatics course of the Collaborative Intercollegiate Online Chemistry Course (OLCC) course of University of Arkansas at Little Rock by Robert Belford
Showing a sample of 104 resources. View the full list on GitHub →