☆17Jan 10, 2024Updated 2 years ago
Alternatives and similar repositories for Sc2Mol
Users that are interested in Sc2Mol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Apr 6, 2026Updated last month
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated last year
- ☆66Mar 11, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆35Mar 19, 2025Updated last year
- ☆15Apr 30, 2025Updated last year
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- 这是一个基于AutoDock-GPU的自动化批量对接程序,只需输入小分子的smiles结构文档(支持批量输入)并且提供蛋白质的网格文件(maps.fld)即可自动完成小分子预处理,分子对接,结果提取等步骤。This project is an automated batch…☆22Oct 13, 2025Updated 6 months ago
- ☆25Mar 11, 2022Updated 4 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- 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.
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 8 months ago
- A Sequence Generation Model for Reaction Diagram Parsing☆111Sep 18, 2023Updated 2 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated 11 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A fragment-based molecular assembly toolkit☆44Apr 28, 2026Updated last week
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- ☆27Dec 25, 2025Updated 4 months ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- ☆29Jan 16, 2026Updated 3 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Apr 3, 2026Updated last month
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- ☆11Jun 16, 2024Updated last year
- ☆14Dec 29, 2022Updated 3 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.
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 8 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- ☆13May 21, 2024Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆71Nov 6, 2025Updated 6 months ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago