Code Space of SynLlama
☆44Dec 16, 2025Updated 2 months ago
Alternatives and similar repositories for SynLlama
Users that are interested in SynLlama are comparing it to the libraries listed below
Sorting:
- ☆24Jun 23, 2021Updated 4 years ago
- ☆23Jan 17, 2026Updated last month
- Thompson Sampling☆78May 7, 2025Updated 9 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 2 weeks ago
- ☆23Jul 27, 2021Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 3 months ago
- ☆35Mar 8, 2024Updated last year
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆35Oct 27, 2025Updated 4 months ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Library for processing molecules and reactions in python way☆49Jan 15, 2026Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆15Apr 14, 2023Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- ☆76Jan 11, 2025Updated last year
- ☆54Jan 17, 2026Updated last month
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- ☆62Jun 30, 2025Updated 8 months ago
- ☆53Sep 19, 2025Updated 5 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 3 months ago
- ☆36Jun 4, 2024Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 9 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆71Nov 10, 2025Updated 3 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- ☆41Nov 10, 2020Updated 5 years ago