How to Use ESOL (RDKit)
Commercially Available Online Web Server
Use ESOL (RDKit) online for fast aqueous solubility estimates from molecular structure.
Estimate aqueous solubility with the published Delaney ESOL equation using RDKit molecular descriptors. The RDKit logP substitution makes this an ESOL-style screening estimate rather than an exact reproduction of the original calibration. Applies to neutral, connected organic molecules; it does not model pH-dependent solubility, salts, crystal forms, or solvent mixtures.
How ESOL (RDKit) Works
Supply neutral molecules in Input Molecules. Each entry is evaluated separately. results.csv reports estimated log10 solubility in mol/L, solubility in mg/mL, molecular weight, RDKit logP, rotatable bonds, and aromatic atom fraction.
This independently implemented equation uses the published coefficients with RDKit descriptors. It has no downloaded weights or training datasets. Treat estimates as a comparative screen, not a measurement or an ionization model.
What is Neurosnap?
Neurosnap is the leading platform for bioinformatics and computational science focused on expanding access to powerful modeling and simulation tools. Because many state-of-the-art machine learning systems remain complex to install, configure, and scale, Neurosnap offers a clean, browser-based workspace that removes the burden of infrastructure management, dependency conflicts, and command-line tooling.
Built for biologists, chemists, and cross-disciplinary scientists, the platform enables advanced computational workflows without requiring expertise in software engineering or cloud architecture. Researchers can launch analyses through an intuitive interface, connect programmatically through a comprehensive API, and rely on automated resource management to scale workloads efficiently. By taking care of the underlying compute and operational complexity, Neurosnap allows teams to devote their energy to scientific progress and faster iteration. Security and data protection remain foundational principles, with clear safeguards outlined in our Terms of Use and Privacy Policy to ensure your work stays protected.
Advancing Discovery with ESOL (RDKit) on Neurosnap
Using ESOL (RDKit) on Neurosnap could drastically accelerate Fast aqueous solubility estimates from molecular structure.
- Batch molecule input with stable input order and names.
- Aqueous logS and mg/mL estimates with supporting RDKit descriptors.
How to Use ESOL (RDKit) on Neurosnap
To harness the capabilities of ESOL (RDKit), researchers can follow this streamlined workflow within Neurosnap:
- Access Neurosnap: Start by logging in to the Neurosnap website.
- Select Tool: From the list of available tools, choose ESOL (RDKit).
- Provide Inputs: Provide all the inputs specified within the submission panel and optionally configure the tool as desired.
- Run Tool: Submit the ESOL (RDKit) job and Neurosnap will execute it in the cloud, automatically notifying you as soon as your results are ready.
- Review Output: Explore your results through rich visualizations, including figures, plots, and interactive views designed to help you analyze findings with clarity and confidence.
Citations
Please cite the original work when using ESOL (RDKit) in publications or research outputs.
|
https://doi.org/10.1021/ci034243x |
|
Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |
Similar Services
Explore related tools that support similar research workflows:
Proudly supporting 50,000+ scientists worldwide, including 7,000+ leading biotech and global biopharma organizations.
Making Scientific Research
Faster & Easier
Register for free — upgrade anytime.
Interested in getting a license? Contact Sales.
Try Free