MolecularAI / exahustive_search_mol2molView external linksLinks
☆14Sep 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:
- ☆12Jul 5, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆17Dec 5, 2024Updated last year
- ☆11May 3, 2025Updated 9 months ago
- ☆28Sep 24, 2025Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated last year
- ☆13May 15, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- No description yet.☆17Aug 8, 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
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Nov 28, 2023Updated 2 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆27Oct 3, 2025Updated 4 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆59Jan 19, 2026Updated 3 weeks ago
- Antibody structure prediction☆34Dec 16, 2025Updated last month
- Augmented Memory and Beam Enumeration implementation☆25Jun 9, 2024Updated last year
- ☆25Dec 6, 2025Updated 2 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- A shiny-based web tool for interactive analysis of DepMap data☆24Feb 13, 2021Updated 5 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Oct 23, 2025Updated 3 months ago
- ☆26Apr 14, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 10 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Sep 3, 2020Updated 5 years ago
- ☆64Mar 11, 2023Updated 2 years ago
- ☆29Jul 13, 2023Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 10 months ago
- ☆28Jun 18, 2023Updated 2 years ago
- ☆29Sep 8, 2024Updated last year
- Official implementation of SketchMol.☆32Feb 14, 2025Updated last year
- Tools to train synthesis prediction models☆29May 29, 2024Updated last year
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆29Oct 22, 2025Updated 3 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 4, 2026Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆35Updated this week
- ☆30Feb 6, 2026Updated last week
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year