SoftwareApplication
name: Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
description: Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
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.
code repository: https://data.4tu.nl/v3/datasets/b4e720b9-03ec-4227-8a31-88883ab80d74.git
author: https://orcid.org/0000-0001-9242-9901
author: Person
  given name: Ivan
  family name: Chernyshov
  name: Ivan Chernyshov
keywords: Computational Chemistry
keywords: homogeneous catalysis
keywords: automation
keywords: coordination chemistry
keywords: rdkit
keywords: python3
keywords: transition metal complexes
keywords: pincer ligands
keywords: chemoinformatics
programming language: Automake
programming language: Chemical XYZ
programming language: HTML
programming language: Jupyter Notebook
programming language: Markdown
programming language: Other
programming language: Python
programming language: YAML
license:
  creative work: creativeWork
    name: GPL-3.0-only
reference publication: acs.jctc.3c01313

https://orcid.org/0000-0001-9242-9901
type: Person
given name: Evgeny
family name: Pidko
name: Evgeny Pidko

acs.jctc.3c01313
type: ScholarlyArticle
name: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis
pagination: 2313-2320
url: https://doi.org/10.1021%2Facs.jctc.3c01313