aclarkxyz / web_molkitLinks
Web Molecular Toolkit: cheminformatics functionality in TypeScript
☆36Updated last month
Alternatives and similar repositories for web_molkit
Users that are interested in web_molkit are comparing it to the libraries listed below
Sorting:
- A validating SMILES parser, with support for incomplete SMILES☆29Updated 9 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 5 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Write reproducible code for getting and processing ChEMBL☆84Updated last month
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆87Updated last week
- ☆29Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Create molecular hashes☆27Updated 6 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- A Fast Chemical Graph Generator☆87Updated 2 years ago
- cime public repository☆32Updated 2 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Name Reaction Ontology☆44Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- A fragment-based molecular assembly toolkit☆39Updated last month
- A molecular identifier and descriptor for all domains of chemistry.☆25Updated 10 months ago
- ☆35Updated last year
- Sire Molecular Simulations Framework☆60Updated this week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆11Updated 9 months ago
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 7 months ago
- ☆31Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆54Updated last month