moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
☆42Jun 17, 2026Updated 2 months ago
Alternatives and similar repositories for moldrug
Users that are interested in moldrug are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 9 months ago
- Tools for molecular Docking☆28Jul 24, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Jul 24, 2026Updated 3 weeks ago
- LillyMol Public Code☆17Updated this week
- PandaDock: Physics based Molecular Docking with GNN Scoring☆99Aug 4, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆13Oct 9, 2024Updated last year
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated last week
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 11 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆65Dec 17, 2025Updated 8 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 10 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 3 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 27, 2024Updated last year
- ☆32Feb 27, 2026Updated 5 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.
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- ☆14May 15, 2024Updated 2 years ago
- Code Space of SynLlama☆50Apr 11, 2026Updated 4 months ago
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 3 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆15Jun 30, 2026Updated last month
- Molecular filtering for drug discovery.☆77May 19, 2025Updated last year
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆20Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 2 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆228Jul 14, 2026Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆60Dec 12, 2025Updated 8 months ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆26Dec 24, 2025Updated 7 months ago
- ☆26Jun 2, 2026Updated 2 months ago
- ☆13Jul 5, 2024Updated 2 years ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 5 months ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- ☆24May 8, 2026Updated 3 months ago
- Language models for drug discovery using torchrl☆120Jul 29, 2026Updated 2 weeks ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Dock organometallic compounds to proteins/DNA/biomolecules☆23May 26, 2025Updated last year
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated 2 years ago