flamingo

Compute and filter molecular properties for quantum dot ligands

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57 commits | Last update: November 24, 2020

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What flamingo can do for you

  • Compute quantum chemistry properties with minimal configuration
  • Fast screening of candidates based on inexpensive molecular properties
  • Store results in HDF5
  • Interface to several quantum chemistry simulation packages

Flamingo works in two modes: filter and compute. The filter mode allows to screen hundreds of thousands smiles in a short time by filtering the candidates with properties like the synthesizability score. The compute mode allows to invoke quantum chemistry package like ADF and CP2K to compute more expensive molecular properties like conceptual DFT.

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Tags
  • High performance computing
Programming Language
  • Python
License
  • Apache-2.0
Source code

Contributors

  • Felipe Zapata
    Netherlands eScience Center
Contact person
Felipe Zapata
Netherlands eScience Center

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citation metadata:
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