Mol-Opt: a toolbox for molecular design
☆25Apr 15, 2024Updated 2 years ago
Alternatives and similar repositories for mol-opt
Users that are interested in mol-opt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆236May 23, 2024Updated 2 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 2023Updated 3 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- ☆10Jul 30, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 3 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆30Dec 2, 2025Updated 10 months ago
- ALL Molecular ML papers from NeurIPS'24.☆67Nov 16, 2024Updated last year
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- ☆23Dec 4, 2024Updated last year
- ☆18Apr 17, 2025Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆92Jun 17, 2026Updated 4 months ago
- ☆33Sep 8, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- GenoCraft: A Comprehensive, User-Friendly Web Platform for High-Throughput Omics Data Analysis and Visualization (https://arxiv.org/pdf/2…☆19May 28, 2025Updated last year
- ☆102Dec 19, 2022Updated 3 years ago
- ☆91Jan 11, 2025Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated last year
- DNA Encoded Library Data Analysis toolkit for DEL data analysis☆10Jun 12, 2025Updated last year
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Refined and extended version of ChemTS☆123Jul 30, 2026Updated 2 months ago
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆16Mar 22, 2026Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated last month
- ☆22Apr 7, 2023Updated 3 years ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- ☆15Apr 30, 2025Updated last year
- ☆40Feb 20, 2026Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆81Jul 17, 2023Updated 3 years ago
- 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.
- ☆18Jul 30, 2024Updated 2 years ago
- ☆41Nov 2, 2024Updated last year
- ☆18May 16, 2026Updated 5 months ago
- ☆20Updated this week
- Deep Learning Library and Benchmark for Protein Sequence Learning (Bioinformatics 2025)☆46Mar 30, 2026Updated 6 months ago
- ☆19Jun 14, 2025Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆71Nov 3, 2024Updated last year