teaguesterling / rdalchemy
RDKit integration to SQLAlchemy
☆10Updated 3 years ago
Related projects: ⓘ
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago
- Create molecular hashes☆26Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆38Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆22Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆14Updated last year
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- Model Evaluation Toolkit☆25Updated 5 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆22Updated this week
- Containerised components for cheminformatics and computational chemistry☆35Updated last year
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆12Updated 8 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- ☆11Updated 6 years ago
- Chemical Structure Handling for Pandas DataFrames☆31Updated last year
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- RDKit Tools for the IPython Notebook☆45Updated 5 years ago
- Advanced toolkit for binding free energy calculations☆30Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- ☆19Updated this week
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆28Updated 10 months ago
- An open library to work with pharmacophores.☆34Updated last year
- 2D/3D generation for small compounds☆30Updated 4 years ago
- Utilities for interacting with PubChem☆18Updated 9 years ago
- SMILES reading benchmark☆16Updated 6 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Package for consistent reporting of relative free energy results☆37Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆39Updated 5 months ago