digital-chemistry-laboratory / morfeus
A Python package for calculating molecular features
☆168Updated last month
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☆145Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆103Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- the simple alchemistry library☆204Updated 2 months ago
- A python package for chemical space visualization.☆136Updated 2 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- OpenMM plugin to interface with PLUMED☆65Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆155Updated 6 months ago
- automated reaction profile generation☆174Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated 2 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆64Updated last year
- ☆64Updated last year
- Experimental and calculated small molecule hydration free energies☆113Updated 2 years ago
- Example scripts using the CSD Python API☆65Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- ☆61Updated 2 months ago
- ☆123Updated 10 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆98Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆141Updated 5 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Martini 3 small-molecule database☆57Updated 5 months ago
- Atoms In Molecules Neural Network Potential☆102Updated 5 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- ☆122Updated 5 months ago
- Benchmark set for relative free energy calculations.☆104Updated 8 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆129Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year