CSD Software

Our software supports scientific discovery, development and analysis, and is trusted by thousands across industry and academia.

CCDC software enables scientists to work with structural data to extract new insights. This includes public and proprietary, experimental and predicted data.


What we do.

With CCDC software you can discover new compounds, develop novel materials and analyse public or proprietary structural data to extract new insights.


Academic institutions qualify for the full CSD-Enterprise package - simply choose the number of users. Learn more here.


Integrations to other software - to give you even more flexibility, we integrate to other software including KNIME, Pipeline Pilot and more. Learn more here.


Discover new molecules


CSD-Discovery. For pharmaceutical or agrochemical use.

Includes docking, virtual screening, interaction maps, data mining, and more.

Develop new materials


CSD-Materials. Understand and refine solid form product properties.

Assess intra- and inter-molecular interactions, co-crystals, solvates, hydrates, and more.

Manage CSP landscapes

CSD-Theory Web

CSD-Theory. Bring clarity to your crystal structure prediction landscapes.

Store, manage, view, and analyse your proprietary CSP landscapes.

Full access - discover and develop


CSD-Enterprise. Have it all - the complete package.

Combine CSD-Discovery and CSD-Materials for full access.

Search and view the world's known small molecules

CSD Software Partners

CSD-Core. Harness knowledge-based science.

Advanced search capability of the world's database of small molecule crystal structures. Visualise and analyse including conformations and interactions.

Free and Open Source


A selection of basic tools for free, including CSD-Community and the CCDC open source GitHub.


Contact Us

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The CCDC team cover UK and USA office hours.

Ask a question or request a trial - we're here to help.

Regional providers

CCDC Regional providers

Our network of distributors and affiliate centres.

Providing local support and advice around the world.


CCDC Software Suites

Know what you're looking for? Jump straight to applications within each suite.


CSD Enterprise CSD Core CSD Discovery CSD Community CSD Materials CSD Theory CSD Theory Web CSD Theory API DASH Materials API CSD Materials Mercury SuperStar Discovery API GOLD CSD CrossMiner Discovery Mercury WebCSD Mogul MyStructures ConQuest CSD Cambridge Structural Database IsoStar Core Mercury Hermes Core API Services