Home

Awesome

Awesome Cheminformatics Awesome

Cheminformatics (also known as chemoinformatics, chemioinformatics and chemical informatics) is the use of computer and informational techniques applied to a range of problems in the field of chemistry.— Wikipedia

A curated list of awesome Cheminformatics software, resources, and libraries. Mostly command line based, and free or open-source. Please feel free to contribute !

Contents

Applications

<a id="app-visualization"></a>

Visualization

<a id="app-cmd"></a>

Command Line Tools

<a id="app-docking"></a>

Docking

<a id="app-virtual"></a>

Virtual Machine

Libraries

<a id="lib-general"></a>

General Purpose

<a id="lib-format"></a>

Format Checking

<a id="lib-visualization"></a>

Visualization

<a id="lib-des"></a>

Molecular Descriptors

<a id="lib-ml"></a>

Machine Learning

<a id="lib-web"></a>

Web APIs

<a id="lib-db"></a>

Databases

<a id="lib-dock"></a>

Docking

<a id="lib-md"></a>

Molecular Dynamics

<a id="lib-others"></a>

Others

Journals

Resources

Courses

Blogs

<!--- * [Asad's Blog](https://chembioinfo.com/) - Bolg of Syed Asad Rahman, who is a research scientist in the [Thornton group](http://www.ebi.ac.uk/research/thornton) at EMBL-EBI. -->

Books

<a id="see-also"></a>

See Also

License

CC0