chemhack / jsmoleditor
JavaScript based molecule structure editor
☆15Updated 15 years ago
Related projects ⓘ
Alternatives and complementary repositories for jsmoleditor
- Open source Java-based chemistry library☆88Updated this week
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆20Updated last month
- Structure-informed machine learning for kinase modeling☆52Updated this week
- substructure search in large combinatorial spaces using openchemlib☆19Updated 2 months ago
- RDKit wrapper☆49Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆65Updated 3 weeks ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆76Updated 2 years ago
- Interactive data analysis and visualisation with chemical intelligence☆95Updated this week
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆118Updated last week
- QSARtuna: QSAR model building with the optuna framework☆98Updated 2 weeks ago
- Containerised components for cheminformatics and computational chemistry☆35Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆17Updated 5 months ago
- An integrated negative design python library for desirable HTS/VS database design☆43Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆92Updated this week
- Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files☆17Updated 3 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆51Updated 3 weeks ago
- ☆84Updated last year
- SMILES Toolkit☆24Updated 3 weeks ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…☆11Updated last year
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆68Updated 2 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- The official repository of Uni-pKa☆33Updated 2 months ago
- pythonic interface to virtual screening software☆86Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 4 months ago
- ☆36Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- An open library to work with pharmacophores.☆37Updated last year
- ☆75Updated 2 years ago