AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.
☆36Apr 18, 2020Updated 6 years ago
Alternatives and similar repositories for AqSolDB
Users that are interested in AqSolDB are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- ☆14Sep 8, 2026Updated last month
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆100Sep 21, 2026Updated last month
- Code for training and inference for multitask graph convolutional networks☆25Sep 3, 2020Updated 6 years ago
- ☆12Jan 19, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆41Jul 6, 2021Updated 5 years ago
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆21Jun 12, 2024Updated 2 years ago
- ☆10Jul 3, 2023Updated 3 years ago
- DSResSol: A sequence-based solubility predictor created with Dilated Squeeze Excitation Residual Networks☆12May 30, 2024Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆105Jan 11, 2024Updated 2 years ago
- Code to build a probabilistic predictive model for HSP☆39Mar 10, 2022Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- An introduction to machine learning for chemical property prediction☆23Dec 28, 2018Updated 7 years ago
- Workshop material for Data Analytics in Chemistry course☆13Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 7 years ago
- ☆10Sep 19, 2023Updated 3 years ago
- [NeurIPS 2026] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆17Oct 29, 2026Updated last week
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆16Dec 20, 2022Updated 3 years ago
- ☆19Dec 31, 2024Updated last year
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 3 years ago
- Python-PhreeqC coupled code for optimization and statistical analyses of chemical parameters☆13Mar 13, 2020Updated 6 years ago
- Imperial Chemistry department's introduction to programming using Python☆11Jun 7, 2025Updated last year
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…☆20Jul 16, 2026Updated 3 months 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.
- ☆40Jun 10, 2025Updated last year
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆19Jun 1, 2024Updated 2 years ago
- ☆14Mar 19, 2025Updated last year
- Predicting the effect of mutations on protein stability and protein-protein interaction affinity.☆10Mar 29, 2021Updated 5 years ago
- ☆21Jul 16, 2020Updated 6 years ago
- ☆15Aug 27, 2024Updated 2 years ago
- VenomPred 2.0 API☆11Jul 7, 2026Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆50Jun 2, 2025Updated last year
- 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.
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆14May 29, 2020Updated 6 years ago
- A code for calculating the standard state thermodynamic properties at a given temperature and pressure.☆33Updated this week
- Sequence-based protein solubility prediction using multidimensional embedding☆12Apr 19, 2021Updated 5 years ago
- Software package for FEP☆24Aug 7, 2026Updated 2 months ago
- Self-Consistent Neural Network for Protein Stability Prediction upon Mutations☆10Sep 22, 2021Updated 5 years ago
- Open Source Deep Docking protocol (optimized)☆12Mar 19, 2026Updated 7 months ago
- Toolkit for open antiviral drug discovery by the Choderalab (formerly ASAP)☆16Oct 5, 2026Updated last month