SoftwareApplication
identifier: 10.5281/zenodo.4242054
name: flamingo
description: Compute and filter molecular properties for quantum dot ligands
description: * 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.
code repository: https://github.com/nlesc-nano/flamingo
author: 0000-0001-8286-677X
author: https://orcid.org/0000-0003-2463-6559
author: 0000-0003-4451-281X
keywords: High performance computing
programming language: Python
license:
  creative work: creativeWork
    name: Apache-2.0

0000-0001-8286-677X
type: Person
given name: Felipe
family name: Zapata
name: Felipe Zapata
affiliation: Organization
  name: Netherlands eScience Center

https://orcid.org/0000-0003-2463-6559
type: Person
given name: Bas
family name: Van Beek
name: Bas Van Beek
affiliation: Organization
  name: Vrije Universiteit Amsterdam

0000-0003-4451-281X
type: Person
given name: Abel
family name: Soares Siqueira
name: Abel Soares Siqueira
affiliation: Organization
  name: Netherlands eScience Center