Want to start using Structure Enumeration Toolkit?
The success of drug discovery relies heavily on how deeply you explore the chemical space around your leads.
The Structure Enumeration Toolkit allows you to enumerate virtual libraries and generate molecule fingerprints. This helps you fully explore the chemical space around your leads and make the best possible decisions grounded in science.
Reactor is a high-performance reaction enumeration engine that applies defined reaction schemas to large reactant sets to generate chemically feasible, synthesizable product libraries.
Markush or generic structures are widely used in combinatorial libraries and chemical patents to define large chemical spaces. Highlighted Markush features our technology can handle:
The Toolkit bundles are built to easily integrate with most systems using a range of different APIs including Java, Python, Microservices and .NET.
| Tools | Discovery Toolkite | Descriptor Generation Toolkit | Structure Preparation Toolkit | Structure Enumeration Toolkit | Naming Toolkit |
|---|---|---|---|---|---|
| hERG Inhibition |
● |
● |
× |
× |
× |
| Elemental Analysis |
● |
● |
× |
× |
× |
| Partitioning |
● |
● |
× |
× |
× |
| Solubility |
● |
● |
× |
× |
× |
| NMR Predictor |
● |
● |
× |
× |
× |
| Structural Calculations |
● |
● |
× |
× |
× |
| Isomers |
● |
● |
● |
× |
× |
| Protonation |
● |
● |
● |
× |
× |
| Standardizer |
● |
× |
● |
× |
× |
| Structure Checker |
● |
× |
● |
× |
× |
| Reactor |
● |
× |
× |
● |
× |
| Markush Enumeration |
● |
× |
× |
● |
× |
| Chemical name and structure conversion |
● |
× |
× |
× |
● |
Certara 信息安全管理体系（ISMS）已通过 ISO 27001 认证。我们已实施严密的安全控制措施，完成严格的风险评估，并持续改进。Discovery Toolkit ensures full compliance with global data protection standards, offering peace of mind for sensitive analysis.
Certara 提供尖端解决方案，赋能科学家基于数据驱动决策，加速药物研发进程并提升成果产出。
早期药物发现是 Certara 核心专业领域，由该领域资深权威专家团队提供技术支持
来自药物研发界的活跃用户社群，驱动我们持续优化解决方案，满足创新研究的动态需求
Using Chemaxon’s suite of tools as core components of our chemistry workflows, they save us time while supporting strong, science-driven decisions. What sets them apart is that their team is professional, approachable, and genuinely invested in helping us succeed.
Xin Zhang
Sr. Director, Cheminformatics and AI/ML
Cellarity
Calculators – Documentation
Chemical Fingerprints and Molecular Descriptors – Documentation
Screen 2D
Markush Enumeration – Documentation
Reactor – Documentation
Standardizer – Documentation
Structure Checker – Documentation
Name to Structure – Documentation
Structure to Name – Documentation
Document to Structure – Documentation
JChem Microservices – Documentation
.NET API
Python API*
Predicting Lipophilicity, pKa and Solubility
Structural Similarity Methodologies for Small Molecules
Markush Enumeration – How to Marvin
Reactor in Large Library Workflows
Check and Fix structures – How to Marvin
Name to Structure Conversion – How to Marvin
Chemical Naming – How to Marvin
JChem Microservices examples
.NET examples
Jupyter Notebook examples
Download in Marvin
Download in Marvin Desktop Suite
Download in JChem Engines
Download Reactor
Download in Chemical Structure Representation Toolkit
JChem Microservices Installer
JChem Microservices Docker images
Download by pip install
Calculator Plugins History of Changes
Reactor History of Changes
Standardizer – History of Changes
Structure Checker – History of Changes
Name to Structure – History of Changes
Structure to Name – History of Changes
Document to Structure – History of Changes
JChem Microservices – History of Changes
Python API – History of Changes
Support tickets
Discovery Toolkit contains every cheminformatics toolkit we have to offer.
For more specific needs, we offer workflow-specific bundles:
Descriptor Generation Toolkit
Structure Preparation Toolkit
Structure Enumeration Toolkit
Naming Toolkit
Reach out to us
– Leave your contact information
– Summarize what you are looking for
– Our colleagues will get back to you soon
