%0 Computer Program
%A Pidko, Evgeny
%A Chernyshov, Ivan
%D 2024
%T Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
%U 
%R 10.4121/7a53ad3c-73b2-401a-b9a4-e4def0aa71e3.v1
%K automation
%K python3
%K coordination chemistry
%K rdkit
%K transition metal complexes
%K pincer ligands
%K homogeneous catalysis
%K chemoinformatics
%K computational chemistry
%X <p>MACE is an open source toolkit for the automated screening and discovery of metal complexes.&nbsp;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&nbsp; <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>
%I 4TU.ResearchData