digital-chemistry-laboratory / morfeus
A Python package for calculating molecular features
☆170Updated 3 months ago
Alternatives and similar repositories for morfeus:
Users that are interested in morfeus are comparing it to the libraries listed below
- Force fields produced by the Open Force Field Initiative☆148Updated this week
- OpenMM plugin to interface with PLUMED☆66Updated last month
- Enable cheminformatics and quantum chemistry☆72Updated last year
- the simple alchemistry library☆211Updated 3 months ago
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 5 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆143Updated 7 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- automated reaction profile generation☆177Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆107Updated 2 months ago
- ☆64Updated last year
- ☆130Updated 7 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆101Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆165Updated 3 weeks ago
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- A python package for chemical space visualization.☆140Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆214Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆101Updated last month
- molSimplify code☆185Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- Martini 3 small-molecule database☆58Updated 7 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆132Updated last week
- The Chemical Data Processing Toolkit☆86Updated this week
- Δ-QML for medicinal chemistry☆98Updated last year
- Example scripts using the CSD Python API☆71Updated 2 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated last week
- ☆124Updated last year