☆19Jul 8, 2022Updated 3 years ago
Alternatives and similar repositories for RG-MPNN
Users that are interested in RG-MPNN are comparing it to the libraries listed below
Sorting:
- ☆12Nov 15, 2020Updated 5 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ☆10Apr 20, 2022Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆53Dec 16, 2022Updated 3 years ago
- Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design☆20Sep 20, 2020Updated 5 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- ☆37Feb 5, 2024Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated last year
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- ☆20Nov 12, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 3 weeks ago
- A knowledge-based method for determining small molecule binding "hotspots".☆39May 3, 2024Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆47Jan 17, 2024Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆34Feb 18, 2026Updated 2 weeks ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated last year
- ☆13Nov 29, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆30Feb 9, 2026Updated 3 weeks ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2025Updated 11 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 7 months ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 5 months ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago