TY - DATA T1 - Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis PY - 2024/02/19 AU - Evgeny Pidko AU - Ivan Chernyshov UR - DO - 10.4121/7a53ad3c-73b2-401a-b9a4-e4def0aa71e3.v1 KW - automation KW - python3 KW - coordination chemistry KW - rdkit KW - transition metal complexes KW - pincer ligands KW - homogeneous catalysis KW - chemoinformatics KW - computational chemistry N2 - <p>MACE is an open source toolkit for the automated screening and discovery of metal complexes. The main features of the MACE package are to discover all possible configurations for square-planar and octahedral metal complexes, and generate atomic 3D coordinates suitable for quantum-chemical computations. This dataset contains source code, documentation, CLI examples, and test cases for MACE workflow reported in <a href="https://doi.org/10.1021/acs.jctc.3c01313" target="_blank"><strong><u>"MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis", J. Chem. Theory Comput.</u></strong></a></p> ER -