☆15Sep 27, 2024Updated last year
Alternatives and similar repositories for exahustive_search_mol2mol
Users that are interested in exahustive_search_mol2mol are comparing it to the libraries listed below
Sorting:
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ParetoDrug☆10Sep 3, 2024Updated last year
- ☆12Jul 5, 2024Updated last year
- ☆17Dec 5, 2024Updated last year
- ☆11May 3, 2025Updated 10 months ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 2025Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆31Sep 24, 2025Updated 5 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- ☆13May 15, 2024Updated last year
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated 9 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- No description yet.☆17Aug 8, 2024Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 11 months ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆27Feb 25, 2026Updated last week
- Generative Pre-Training from Molecules☆23Apr 22, 2023Updated 2 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Nov 28, 2023Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆59Feb 24, 2026Updated last week
- Antibody structure prediction☆36Dec 16, 2025Updated 2 months ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆26Jun 9, 2024Updated last year
- benchmarking AI-powered docking methods from the perspective of virtual screening☆32Dec 26, 2024Updated last year
- ☆22Mar 11, 2023Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- ☆25Dec 6, 2025Updated 3 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Oct 23, 2025Updated 4 months ago
- ☆26Apr 14, 2024Updated last year
- A shiny-based web tool for interactive analysis of DepMap data☆24Feb 13, 2021Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Sep 3, 2020Updated 5 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆58Jan 7, 2025Updated last year
- ☆64Mar 11, 2023Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆33Mar 24, 2025Updated 11 months ago
- ☆29Jul 13, 2023Updated 2 years ago