flamingo

Compute and filter molecular properties for quantum dot ligands

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172 commits | Last update: March 18, 2021

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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

Flamingo allows screening hundreds of thousands of smiles in a short time by filtering the candidates using as criteria the presence (of absence) of different functional molecular groups or the numerical value of molecular properties like the synthesizability score, drug-likeness, etc.

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

Participating organizations

Contributors

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

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