mcs07 / docker-rdkit
RDKit Docker images
☆19Updated 2 years ago
Alternatives and similar repositories for docker-rdkit
Users that are interested in docker-rdkit are comparing it to the libraries listed below
Sorting:
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 months ago
- PostgreSQL Docker image with RDKit cartridge☆18Updated 4 years ago
- ☆55Updated last year
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- Lightweight RDKit images for production deployment☆34Updated 6 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Updated 2 years ago
- RDKit integration to SQLAlchemy☆10Updated 4 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- A Python library for structural cheminformatics☆99Updated 2 weeks ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Web Interface for ChEMBL @ EMBL-EBI☆50Updated 3 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated last year
- Sire Molecular Simulations Framework☆54Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Simple package for fast molecular similarity searches☆130Updated 2 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- ☆89Updated 2 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆72Updated 2 weeks ago