gmum / geo-gcnView external linksLinks
The official implementation of the SGCN architecture.
☆64Feb 4, 2022Updated 4 years ago
Alternatives and similar repositories for geo-gcn
Users that are interested in geo-gcn are comparing it to the libraries listed below
Sorting:
- ☆19Jul 8, 2022Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆19Apr 15, 2024Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 5 months ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Fisher-Bures Adversary Graph Convolutional Networks☆12Aug 20, 2019Updated 6 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2025Updated 10 months ago
- Official Tensorflow Code for the paper "Overcomplete Deep Subspace Clustering Networks" - WACV 2021☆13Nov 23, 2020Updated 5 years ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 5 months ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- ☆13Jun 7, 2024Updated last year
- ☆14Apr 16, 2024Updated last year
- ☆13Dec 29, 2022Updated 3 years ago
- A package for calling DEL selections and running data analysis on the results☆13Feb 8, 2026Updated last week
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Mar 19, 2025Updated 10 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- k-hop Graph Neural Networks☆19Jul 17, 2020Updated 5 years ago
- A tensorflow implementation of self attentive graph embedding (SAGE) in WWW 2019☆15Jun 5, 2019Updated 6 years ago
- ☆14Dec 10, 2021Updated 4 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- ☆18Nov 10, 2021Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 10 months ago
- ☆16Jun 3, 2022Updated 3 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- ☆15Feb 12, 2019Updated 7 years ago
- Data visualizations for biomolecular dynamics☆17Oct 30, 2018Updated 7 years ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆19May 26, 2025Updated 8 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Jan 17, 2024Updated 2 years ago
- ChemBERTa-3 Repo☆33Jan 9, 2026Updated last month
- Template with code & dataset for the "Structural basis for solubility in protein expression systems" challenge at the Copenhagen Bioinfor…☆22Apr 25, 2021Updated 4 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 9 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Graph Learning over Macromolecule Representations☆24Dec 31, 2022Updated 3 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- ☆55Aug 3, 2024Updated last year