teaguesterling / rdalchemyLinks
RDKit integration to SQLAlchemy
☆10Updated 5 years ago
Alternatives and similar repositories for rdalchemy
Users that are interested in rdalchemy are comparing it to the libraries listed below
Sorting:
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 7 months ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Updated 4 months ago
- Create molecular hashes☆27Updated 6 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- ☆55Updated 3 weeks ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- An SQLite extension for chemoinformatics applications.☆61Updated 2 months ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆41Updated last year
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Updated 8 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- Materials from the 2016 RDKit UGM☆41Updated 9 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 4 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- ☆29Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- FragIt main repository☆26Updated 8 months ago
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Updated 9 years ago