||Basic includes tools for file conversion between standard chemical structure file formats and graphical display formats common to the cheminformatics industry. Click here to see a table of supported formats.
||The Advanced option includes rules based structure normalization and validation of structure representation. It also includes tools for creation and enumeration of variable structures including macro groups, Markush representations, Tautomers, and adjusting protonation states.
||The 3D option allows approximate 3D coordinates to be calculated for 2D structures. Click here to learn more about our 3D coordinate generation tool.
||The Drug-Like option permits the calculation of commonly used molecular descriptors including: molecular weight, counts of hydrogen-bond donors & acceptors, the number or rotatable bonds. This tool also permits the definition and counting of custom molecular fragments.
||The Search option enables searching of chemical structure lists in SLN format. Search enables the searching functionality for data items and substructure chemical searching. Search may be applied to large files and is commonly used as a flat-file based cheminformatics system.
||The RGroups option enables the R-group decomposition functions. These functions locate a core substructure within each chemical structure in an input series, and determine the R-groups that are attached to it for each structure in the input set. The input is a core substructure pattern and a structure file containing the series of chemical structures for analysis. The output includes each input structure with the identified core marked and any R-groups as molecular fragments. A common source for the input core substructure pattern is the ChemNavigator CncMCS program.