Actelion / openchemlibLinks
Open source Java-based chemistry library
☆102Updated last week
Alternatives and similar repositories for openchemlib
Users that are interested in openchemlib are comparing it to the libraries listed below
Sorting:
- Interactive data analysis and visualisation with chemical intelligence☆126Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 3 weeks ago
- Simple RDKit molecule editor GUI using PySide☆161Updated 8 months ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Simple package for fast molecular similarity searches☆150Updated 2 weeks ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆76Updated 2 months ago
- A collection of cheminformatics scripts that use rdkit☆69Updated 3 years ago
- An application for configuring and running simulations with OpenMM☆73Updated 2 months ago
- LillyMol Public Code☆115Updated 3 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated 2 months ago
- Molecular bloom filter tool☆123Updated last month
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆108Updated 2 months ago
- The Chemical Data Processing Toolkit☆98Updated this week
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- A graph-based workflow manager for computational chemistry pipelines☆66Updated 5 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- QSARtuna: QSAR model building with the optuna framework☆136Updated 10 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆92Updated 5 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- In silico chemical library engine for high-accuracy chemical property prediction☆61Updated 4 months ago
- ☆55Updated 4 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆137Updated last week
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 2 weeks ago
- A Fast Chemical Graph Generator☆85Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆158Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago