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Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis

Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis

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Description

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  "MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis", J. Chem. Theory Comput.

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Keywords
automation
chemoinformatics
Computational Chemistry
coordination chemistry
homogeneous catalysis
pincer ligands
python3
rdkit
transition metal complexes
Programming languages
License
  • GPL-3.0-only
</>Source code
Packages

Reference papers

Mentions

Contributors

EP
IC
Ivan Chernyshov

Member of community

4TU