GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL
☆15Jul 28, 2022Updated 4 years ago
Alternatives and similar repositories for solv_gnn
Users that are interested in solv_gnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆35Oct 15, 2020Updated 6 years ago
- Computes apparent pKa values from QM dat☆10May 13, 2017Updated 9 years ago
- A Benchmark Implementation of COSMO-SAC☆91Jul 3, 2026Updated 4 months ago
- The reference interaction site model integrate calculator☆14Jul 24, 2026Updated 3 months ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 5 years ago
- ☆14Oct 16, 2022Updated 4 years ago
- GNN models and Datasets for Halogen BDEs☆15Nov 2, 2023Updated 3 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆16Jul 6, 2023Updated 3 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 5 years ago
- ☆18Apr 11, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆12Jul 3, 2021Updated 5 years ago
- Molecular dynamics workflow framework in python.☆13Nov 15, 2022Updated 3 years ago
- ☆125Sep 29, 2026Updated last month
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Apr 25, 2021Updated 5 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- ☆12Jan 15, 2016Updated 10 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Aug 2, 2026Updated 3 months ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- ☆15Nov 7, 2022Updated 3 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆37Mar 28, 2022Updated 4 years ago
- Web platform for the design of DES solvents☆18Aug 16, 2023Updated 3 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 4 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Project Molten is the precurssor to Project Deliquesces. The goal is to be able to predict the melting point of a given molecule. The mod…☆11May 11, 2019Updated 7 years ago
- Library to dock molecules in crystal structures, including nanoporous materials☆15Sep 14, 2026Updated last month
- 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.
- Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooli…☆20Jun 7, 2025Updated last year
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations☆10Sep 13, 2020Updated 6 years ago
- Workshop that will take you from Graph Neural Networks (GNNs) to Transformers, architectures which have led to numerous breakthrough achi…☆12Sep 11, 2023Updated 3 years ago
- Batch Calculator for Zeolite synthesis☆12Dec 14, 2024Updated last year
- ☆25Oct 23, 2026Updated last week
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago