cheminformatics Archives

Explore the best free and open source cheminformatics tools for analysing chemical structures, compounds, reactions and molecular data.

Butlerov is a 2D chemical structure editor for drawing molecules, editing bonds and atoms, and working with MOL and SDF files.

CDK is a Java toolkit providing algorithms and data structures for cheminformatics, molecular processing and chemical informatics.

Indigo is a cheminformatics toolkit for molecular rendering, structure matching, fingerprinting, reactions and chemical data processing.

RDKit is a cheminformatics toolkit for molecular manipulation, descriptors, fingerprints, searching, database work and machine learning.

Open Babel is a chemical toolbox for converting, searching, analysing and manipulating molecular data across a wide range of chemistry formats.

Tag: cheminformatics