The graph-convolutional neural network for pka prediction
☆96Jan 11, 2024Updated 2 years ago
Alternatives and similar repositories for MolGpKa
Users that are interested in MolGpKa are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆72Jan 8, 2023Updated 3 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆25Jun 17, 2024Updated last year
- The official repository of Uni-pKa☆97Apr 1, 2025Updated last year
- 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.
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆41Jul 6, 2021Updated 4 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 6 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 3 weeks ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆87Mar 19, 2026Updated last month
- 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.
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 7 months ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 8 months ago
- ☆21Mar 14, 2023Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆277Oct 30, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- ☆22Jan 5, 2025Updated last year
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Molecular Annotation and Recognition for Curating Unravelled Structures☆24Jan 15, 2026Updated 3 months ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆95Aug 25, 2021Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆491Mar 30, 2026Updated 2 weeks ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆41Jul 8, 2023Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆191Jan 22, 2026Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Updated this week
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- ☆38Mar 8, 2024Updated 2 years ago