Table 1. A comparison of several computer programs for virtual combinatorial-library generation.
| Reference | Free | Open Source | Server Application | Synthesizability of Products | Auto-Identification of Reactive Atoms/Groups | 3D Products Produced | |
| AutoClickChem1 | + | + | + | + (click chemistry) | + | + | |
| SmiLib2 | [26] | + | + | − | − | − | − |
| SLF_Libmaker3 | [24] | − | − | − | − | − | ? |
| ChemOffice Ultra4 | [26] | − | − | − | − | − | − |
| CombiLibMaker5 | [27], [28] | − | − | − | ? | ? | + |
| ChemAxon Reactor6 | [29] | + (for academics only) | − | + (restricted) | + (user-specified reactions) | + | − |
1.
autoclickchem.ucsd.edu.
2.
gecco.org.chemie.uni-frankfurt.de/smilib/.
4.
cambridgesoft.com.
5.
tripos.com.
6.
chemaxon.com.
“Free” means the software is available free of charge, “Open Source” means the source code can be freely modified, “Server Application” means the software is available for use remotely over the internet (without installation), “Synthesizability of Products” means the software takes into account actual chemical reactions when generating compounds in silico, “Auto-Identification of Reactive Atoms/Groups” means the program automatically identifies reactive atoms or chemical groups so that the user need not manually annotate, and “3D Products Produced” means the program automatically generates models with 3D coordinates.