The graph-convolutional neural network for pka prediction
☆93Jan 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
Sorting:
- ☆77Aug 3, 2023Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Jan 8, 2023Updated 3 years ago
- The official repository of Uni-pKa☆93Apr 1, 2025Updated 11 months ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Jun 17, 2024Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 2 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 5 months ago
- ☆22Jan 5, 2025Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- active learning for accelerated high-throughput virtual screening☆202Jun 15, 2024Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Feb 1, 2024Updated 2 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆25Sep 2, 2025Updated 6 months ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- ☆101Feb 15, 2024Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated 2 weeks ago
- ☆15Apr 14, 2023Updated 2 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆276Oct 30, 2023Updated 2 years ago
- ☆13Nov 29, 2024Updated last year
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Sep 2, 2025Updated 6 months ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆83Nov 13, 2025Updated 3 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Jun 20, 2024Updated last year