yamasakih / docker-compose-raziLinks
docker-compose + JupyterNotebook + RDKit database cartridge + PostgreSQL
☆9Updated 6 years ago
Alternatives and similar repositories for docker-compose-razi
Users that are interested in docker-compose-razi are comparing it to the libraries listed below
Sorting:
- ☆10Updated 5 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- ☆14Updated 2 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆23Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- ☆34Updated 7 months ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆26Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆20Updated 3 years ago
- ☆21Updated last year
- ☆16Updated 5 years ago
- ☆21Updated last year
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- ☆15Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- ☆13Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆25Updated 3 years ago
- faster docking☆19Updated 4 years ago
- Dockerized Version of the DiffDock model from MIT☆13Updated 2 years ago