The overall strategy to develop the molecular fingerprints for metal compounds is outlined in Figure , which schematizes the hybridization protocols implemented in this work. The MetAP DB was processed with a workflow constructed in the software KNIME, as described in the supplementary material. The KNIME protocol allows us to obtain automatically, the "*.sdf" file of each compound, and generate the 3D coordinates of each atom of each compound. Using the RDKit node, first, we generated a binary fingerprint based on the presence (1) or absence (0) of metal atoms in each compound, which also considers their explicit charges (82 bits; Metal-FP0), see in the supplementary material. The initial fingerprint (Metal-FP0) was enriched or hybridized with the EState fingerprint (82 + 79 bits = 161 bits; Metal-FP1), which allows to encoding of the oxidation state and atomic valences in each compound. After that, two additional versions of the metal-based fingerprint were generated based on hybridization with different fingerprints, like MACCs keys (161 + 166 = 327 bits; Metal-FP2), and with ECFP4 (161 + 1024 = 1185 Bits; Metal-FP3) was generated, to describe the functional groups and the atom connectivity of each compound in the dataset, which are amply used in chemoinformatics protocols, and which has demonstrated an excellent clustering and screening power respect others fingerprints. The KNIME protocol saves each of the initial and hybridized fingerprints in a "*.csv" format. The workflow file of KNIME and Figure that explain in depth this protocol are available in the supplementary material. All the supplementary support information is available at . published fingerprint that provides information about the oxidation state and atomic valences in each compound, codified in 79 bits. "MACCs keys" is a previously published fingerprint that encodes the presence of predefined functional groups in each molecule, codified in 166 bits.