AquaSol specifications
- Unique identifier:
- OMICS_13722
- Restrictions to use:
- None
- Input format:
- SMILES
- Programming languages:
- Python
- Computer skills:
- Basic
- Maintained:
- Yes
- Interface:
- Web user interface
- Input data:
- Molecules described by undirected graphs representing their chemical structure, into feature vectors of fixed length
- Output data:
- Predicted solubility
- License:
- Apache License version 2.0
- Stability:
- Stable
AquaSol specifications
- Unique identifier:
- OMICS_13722
- Interface:
- Command line interface
- Input data:
- Molecules described by undirected graphs representing their chemical structure, into feature vectors of fixed length
- Output data:
- Predicted solubility
- Programming languages:
- Python
- Computer skills:
- Advanced
- Maintained:
- Yes
- Software type:
- Package/Module
- Restrictions to use:
- None
- Input format:
- SMILES
- Operating system:
- Unix/Linux
- License:
- Apache License version 2.0
- Stability:
- Stable
versioning
×
Upload and version your source code
Get a DOI for each update to improve tool traceability. Archive your releases so the community can easily visualize progress on your work.
Facilitate your tool traceability
Sign up for free
to upload your code and get a DOI
No versioning.
AquaSol distribution
download
AquaSol support
Maintainer
- Pierre Baldi <>
- Pierre Baldi <>
forum
×
Communicate with other users
Participate in the forum to get support for using tools. Ask questions about technical specifications.
Take part in the discussion
Sign up for free
to ask question and share your advices
No open topic.
forum
×
Communicate with other users
Participate in the forum to get support for using tools. Ask questions about technical specifications.
Take part in the discussion
Sign up for free
to ask question and share your advices
No open topic.
Credits
×
Promote your skills
Define all the tasks you managed and assign your profile the appropriate badges. Become an active member.
Promote your work
Sign up for free
to badge your contributorship
Publications
-
(Lusci et al., 2013)
Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules.
J Chem Inf Model.
PMID: 23795551 DOI: 10.1021/ci400187y
Institution(s)
University College Dublin, School of Computer Science and Informatics, Dublin, Ireland; University of California, Irvine, Department of Computer Science, CA, USA
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.
User review
×
Vote up tools and offer feedback
Give value to tools and make your expertise visible
Give your feedback on this tool
Sign up for free
to join and share with the community
0 user reviews
0 user reviews
No review has been posted.
User review
×
Vote up tools and offer feedback
Give value to tools and make your expertise visible
Give your feedback on this tool
Sign up for free
to join and share with the community
0 user reviews
0 user reviews
No review has been posted.
