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COSMOS specifications


Unique identifier OMICS_13641
Alternative name COordinates of Small MOleculeS
Interface Web user interface
Restrictions to use Academic or non-commercial use
Input data Molecule structure data
Input format SMILES, SDF, PDB, MOL2, MDL
Output data Predicted 3D structures
Output format SDF, PDB, MOL2, MDL
Programming languages Python
Computer skills Basic
Stability Stable
Maintained Yes


  • person_outline Pierre Baldi <>

Publication for COordinates of Small MOleculeS

COSMOS in publication

PMCID: 3322522
PMID: 22550471
DOI: 10.1100/2012/963658

[…] webpage also provides details of compounds like molecular weight and so forth; 2d sdf data set of the compounds available online was downloaded and used for generation of three dimensional structure coordinates of small molecules using chemdraw 3d ultra 8.0 software (molecular modelling and analysis; cambridge soft corporation, usa (2003))., the nci diversity set ii 2d sdf files were obtained, […]

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COSMOS institution(s)
Institute for Genomics and Bioinformatics, University of California Irvine, Irvine, CA, USA

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