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. Author manuscript; available in PMC: 2014 Dec 23.
Published in final edited form as: J Chem Inf Model. 2013 Dec 10;53(12):3127–3130. doi: 10.1021/ci4005282

Figure 2.

Figure 2

A typical metallocene complex: a) 2D structure and isomeric SMILES; b) 3D structure predicted by Open Babel; c) 3D structure predicted by COSMOS. The Open Babel and COSMOS RMSDs are 2.15 Å and 0.60 Å, respectively, and predictions took 2.15s and 1.21s.