Generated Tautomeric forms for Ames mutagenicity structure dataset

The raw structures are extracted from DOI: 10.1021/ci900161g. All structures were pre-processed using ChemAxon Standardizer version 5.12.2 including extraction of SMILES linear notation from sdf files, kekulization of aromatic structures, conversion of explicit hydrogen atoms to implicit ones and removal of stereo information. All tautomeric forms for the testing structures were generated by means of Ambit-Tautomer software [https://doi.org/10.1002/minf.201200133], IA-DFS algorithm (incremental approach based on depth-first search) with tautomeric rules for 1.3 and 1.5 hydrogen shifts and removal of topologically equivalent atoms and allene atom. The generated tautomeric forms for the Ames Mutagenicity dataset with size 5 451 structures are 73 028.