Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"
☆13Jun 5, 2023Updated 3 years ago
Alternatives and similar repositories for prediction-of-water-solubility
Users that are interested in prediction-of-water-solubility are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆13Jan 26, 2024Updated 2 years ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- ☆12Jul 3, 2021Updated 5 years ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆15Oct 2, 2024Updated 2 years ago
- GraphRXN☆32May 22, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆16Jun 23, 2025Updated last year
- ☆14Jul 6, 2023Updated 3 years ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13May 16, 2026Updated 5 months ago
- ColabReaction☆22Dec 31, 2025Updated 9 months ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- A Python tool for creating and downsampling chemical pointclouds.☆14Sep 10, 2026Updated last month
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Toolkit for automated phenotyping of biodiversity images using image analysis and ML.☆10Jul 17, 2025Updated last year
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 4 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Transformer CNN for QSAR/QSPR modelling☆114Oct 10, 2025Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆20Nov 28, 2023Updated 2 years ago
- Extracting Predictive Representations from Transformer-based models.☆12Jun 15, 2026Updated 4 months ago
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆20Jan 25, 2026Updated 8 months ago
- A CDK-based library for generating Scaffold Trees and Scaffold Networks☆13Oct 26, 2023Updated 2 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆41Jul 6, 2021Updated 5 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 小白入门DTA方向,GraphDTA作为经典的DTA模型,对于python基础不好,深度学习代码实操不强者,本github将代码细致的进行注释阐述,旨在记录学习过程,帮助更多入门者尽快入门!☆28Mar 21, 2023Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆16Nov 8, 2020Updated 5 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- Source code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"☆22Oct 31, 2024Updated last year
- ANNalog package☆28Aug 27, 2026Updated last month
- Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow☆12Sep 21, 2024Updated 2 years ago