Ceiba
CE
Ceiba and its command-line interface Ceiba-cli solve the problem of computing, storing, and securely sharing computationally expensive simulation results.
Updated 22 months ago
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flamingo
Compute and filter molecular properties for quantum dot ligands
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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.
Participating organisations
Contributors
Contact person
Felipe Zapata
Netherlands eScience Center
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SW
Swan is a Python package to create statistical models to predict molecular properties
Updated 22 months ago
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