☆63May 2, 2019Updated 6 years ago
Alternatives and similar repositories for dl4chem-geometry
Users that are interested in dl4chem-geometry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Ipython notebook for blog post entry☆12Jul 12, 2017Updated 8 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- ☆359Oct 12, 2022Updated 3 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated 10 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Apr 22, 2019Updated 6 years ago
- ☆51May 25, 2024Updated last year
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆57Oct 31, 2025Updated 4 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- 3D molecular fingerprints☆141Feb 4, 2025Updated last year
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆31Jun 29, 2018Updated 7 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆39May 3, 2024Updated last year
- Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data☆12Sep 19, 2024Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 3 weeks ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- ☆14Sep 1, 2022Updated 3 years ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Learn how to construct graphs given representative examples☆14Jul 6, 2021Updated 4 years ago
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- Contact map analysis for biomolecules; based on MDTraj☆48Jan 25, 2026Updated 2 months ago
- Structure-informed machine learning for kinase modeling☆62Updated this week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Explanation method for Graph Neural Networks (GNNs)☆71Apr 27, 2025Updated 11 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Aug 3, 2021Updated 4 years ago
- ☆28Sep 30, 2022Updated 3 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Benchmarks for generative chemistry☆508Feb 11, 2024Updated 2 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆551Dec 1, 2022Updated 3 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 9 months ago