Actelion / openchemlib
Open source Java-based chemistry library
☆81Updated this week
Related projects: ⓘ
- Interactive data analysis and visualisation with chemical intelligence☆90Updated last week
- Main InChI repository☆60Updated this week
- ☆58Updated this week
- Molecule Validation and Standardization☆153Updated 4 years ago
- Molecular bloom filter tool☆112Updated 5 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆85Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆75Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆113Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆57Updated last year
- Structure-informed machine learning for kinase modeling☆50Updated this week
- A feeble attempt at molecular recognition (in the literal sense)☆59Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆72Updated 8 months ago
- Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion☆144Updated 2 weeks ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated last month
- Catalog of Open Source Molecular Modeling Projects☆92Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆80Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆85Updated 2 months ago
- ☆52Updated 4 years ago
- A tool for setting up free energy simulations.☆34Updated last year
- RDKit Tools for the IPython Notebook☆45Updated 5 years ago
- A collection of cheminformatics scripts that use rdkit☆58Updated 2 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆86Updated 10 months ago
- RDKit wrapper☆48Updated 5 months ago
- Code and resources for the EPSRC BioSimSpace project.☆77Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆62Updated 2 months ago
- Calculation of interatomic interactions in molecular structures☆68Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆105Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆73Updated last year
- QSARtuna: QSAR model building with the optuna framework☆89Updated this week
- SMILES Depiction Generator☆54Updated last week