The jobs of modelers are filled with tasks that appear trivial but can be surprisingly difficult to carry out in a robust manner. OEChem TK includes a suite of Python scripts that are useful as is, but can easily be customized to any working environment. Over 60 simple programs are provided with OEChem TK, including:

• AdjustCharge - adjusts formal charges on specified atoms
• BitVecTest - manipulates fingerprints, calculates Tanimoto
• Babel - converts data between file formats (SMILES, SLN, SDF, MOL, MOL2, PDB, FASTA, MOPAC, MacroModel, XYZ, and OEBinary)
• CanSMI - writes canonical SMILES
• Clique - enumerates common substructures
• Frag - SMARTS based molecular fragmentation for R-group analysis
• LibGen - generates product library from SMIRKS and reactant list
• MCSS - determines maximum common substructure
• MolCount - counts molecules and conformers
• MolGrep - searches flat files for molecules containing specified substructures
• PDB2Lig - ligand extraction from PDB files
• RMSD - determines minimum RMS distance between two molecules, with proper recognition of automorphism
• SimpleMolCount - reports average number of atoms, bonds and conformers
• Sdf2csv - writes SD tag values into comma separated format suitable for spreadsheets
• TPSA - 2D topology base polar surface area