flamingo

Compute and filter molecular properties for quantum dot ligands

1
contributor
Get started
143 commits | Last update: March 02, 2021

Cite this software

DOI:
[[ releases.length > 0 ? releases[selectedIndex].doi : conceptDOI ]]
Copy to clipboard
Choose a reference manager file format:
[[ fileFormats[selectedFileFormatIndex].displayName ]]
  • [[ format.displayName ]]
Download file

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.

Read more
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
Mail Felipe

Information for page maintainers

OAI-PMH metadata:
Expected a redirect from a conceptdoi to a versioned doi, got 200 instead.
citation metadata:
doi is not a concept doi.
Show