Actelion / openchemlibLinks
Open source Java-based chemistry library
☆98Updated this 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☆113Updated last week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated 4 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Molecule Validation and Standardization☆171Updated 5 years ago
- Structure-informed machine learning for kinase modeling☆54Updated this week
- lwreg is a lightweight registration system for chemical registration and data storage.☆74Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆132Updated last week
- QSARtuna: QSAR model building with the optuna framework☆125Updated 7 months ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 7 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆89Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆69Updated 6 months ago
- ☆55Updated 2 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Molecular bloom filter tool☆117Updated last month
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆186Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆110Updated 7 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆55Updated 3 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- The Chemical Data Processing Toolkit☆90Updated this week
- Main InChI repository☆88Updated this week
- Δ-QML for medicinal chemistry☆102Updated last month
- A tool for setting up free energy simulations.☆36Updated 2 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated last month