Facile management of molecules, atoms, bonds, and conformers
Conformational and frame-of-reference coordinate transformations
Maximum common substructure and exact substructure searching
Extremely fast 2D similarity using LINGOS
Perception of aromaticity with multiple models
Chemical reaction parsing and processing
Tetrahedral and E/Z stereochemistry recognition
Ring perception and Kekulization
Molecular normalization and canonicalization
Multiconformer molecule handling
Support for residues and bases
Ability to store and recall generic primitives or user-defined objects on molecules, atoms, bonds, or conformers
Multiple file format handling: robust reading and specification-compliant writing of:
SMILES, SLN,
SDF,
MOL, MOL2,
PDB,
FASTA,
MOPAC, MacroModel, XYZ, CCP4, XPLOR, and OEBinary.
Available in C++, Python & Java