Code Space of SynLlama
☆47Dec 16, 2025Updated 3 months ago
Alternatives and similar repositories for SynLlama
Users that are interested in SynLlama are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆16Feb 12, 2026Updated last month
- ☆23Jan 17, 2026Updated 2 months ago
- ☆24Jun 23, 2021Updated 4 years ago
- Thompson Sampling☆78May 7, 2025Updated 10 months ago
- ☆23Jul 27, 2021Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 17, 2026Updated last week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆35Mar 8, 2024Updated 2 years ago
- ☆62Jun 30, 2025Updated 8 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 4 months ago
- [CVPR 26] MarkushGrapher: End-to-end Multimodal Recognition of Chemical Structures☆38Updated this week
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- ☆53Sep 19, 2025Updated 6 months ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- ☆14Mar 7, 2024Updated 2 years ago
- Generates and scores synthetically tractable elaborations from fragment screens☆21Feb 27, 2026Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆72Updated this week
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last month
- ☆59Feb 17, 2026Updated last month
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated 11 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆33Mar 24, 2025Updated last year
- ☆54Jan 17, 2026Updated 2 months ago
- ☆37Jun 4, 2024Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- 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
- ☆56May 9, 2025Updated 10 months ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- ☆15Apr 14, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆80Dec 21, 2025Updated 3 months ago