AquaSol specifications

Information


Unique identifier OMICS_13722
Name AquaSol
Interface Web user interface
Restrictions to use None
Input data Molecules described by undirected graphs representing their chemical structure, into feature vectors of fixed length
Input format SMILES
Output data Predicted solubility
Programming languages Python
License Apache License version 2.0
Computer skills Basic
Stability Stable
Maintained Yes

Maintainer


  • person_outline Pierre Baldi <>

Information


Unique identifier OMICS_13722
Name AquaSol
Software type Package/Module
Interface Command line interface
Restrictions to use None
Input data Molecules described by undirected graphs representing their chemical structure, into feature vectors of fixed length
Input format SMILES
Output data Predicted solubility
Operating system Unix/Linux
Programming languages Python
License Apache License version 2.0
Computer skills Advanced
Stability Stable
Maintained Yes

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Maintainer


  • person_outline Pierre Baldi <>

Publication for AquaSol

AquaSol institution(s)
University College Dublin, School of Computer Science and Informatics, Dublin, Ireland; University of California, Irvine, Department of Computer Science, CA, USA
AquaSol funding source(s)
This work was partly funded by a GREP Ph.D. scholarship from the Irish Research Council for Science, Engineering and Technology, by the SFI grant 10/RFP/GEN2749 and by the following grants: NSF IIS-0513376, NIH LM010235, and NIH NLM T15 LM07443.

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