chemplexity / molecules
chemical graph theory library for JavaScript
☆97Updated 7 years ago
Alternatives and similar repositories for molecules:
Users that are interested in molecules are comparing it to the libraries listed below
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated last month
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆77Updated 3 years ago
- psi4+RDKit☆101Updated 2 years ago
- RDKit wrapper☆49Updated last year
- Open source Java-based chemistry library☆96Updated this week
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 3 years ago
- Molecule Validation and Standardization☆170Updated 5 years ago
- A simple web GUI for DeepChem☆59Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Ketcher: web-based chemical sketcher☆58Updated 10 years ago
- ☆114Updated 7 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 months ago
- Molecular standardisation tool☆77Updated 4 years ago
- Notebook-integrated tools for molecular simulation and visualization☆166Updated 7 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- 3D molecular visualization React component using 3Dmol.js☆66Updated 3 years ago
- ☆53Updated 5 years ago
- Interactive data analysis and visualisation with chemical intelligence☆109Updated this week
- ☆32Updated last week
- IUPAC SMILES+ Specification☆38Updated last year
- An open set of tools for automating tasks relating to small molecules☆65Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- JavaScript port of OpenChemLib☆79Updated last week