Chemical Structure Representation Toolkit is a versatile software package for building, validating, transforming, and analyzing molecular structures. It streamlines common cheminformatics tasks by supporting standard notations and file formats (such as SMILES, InChI, MOL/SDF, PDB, and CIF), enabling reliable data exchange across tools and workflows. The toolkit offers 2D and 3D coordinate generation, stereochemistry handling, aromaticity and valence checks, ring perception, and canonicalization/normalization routines to ensure consistent structure handling. It also includes format conversion, substructure and similarity search, tautomer-aware operations, and high-quality structure depiction suitable for reports and publications.
Designed for both automation and interactive use, the toolkit provides scriptable interfaces and command-line utilities to integrate seamlessly into data curation, virtual screening, QSAR modeling, database indexing, and educational workflows. Its focus on accuracy, interoperability, and performance makes it a practical foundation for research, application development, and large-scale cheminformatics pipelines across platforms.
Chemical Structure Representation Toolkit is developed by ChemAxon. The most popular versions of this product among our users are: 23.1, 23.5, 24.1, 24.3 and 25.3. The name of the program executable file is StructureChecker.exe.
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