digital-chemistry-laboratory / morfeusLinks
A Python package for calculating molecular features
☆212Updated 2 weeks ago
Alternatives and similar repositories for morfeus
Users that are interested in morfeus are comparing it to the libraries listed below
Sorting:
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆115Updated last month
- Experimental and calculated small molecule hydration free energies☆128Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆173Updated last month
- ☆155Updated last year
- Martini 3 small molecule database☆68Updated 2 months ago
- the simple alchemistry library☆230Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated last month
- A python package for chemical space visualization.☆149Updated last year
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆178Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated this week
- automated reaction profile generation☆194Updated last month
- Automatic MARTINI parametrization of small organic molecules☆71Updated 6 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆113Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 7 months ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 3 weeks ago
- molSimplify code☆203Updated 2 weeks ago
- OpenMM plugin to interface with PLUMED☆72Updated last month
- ☆126Updated last year
- ☆78Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Example scripts using the CSD Python API☆85Updated last week
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 6 months ago
- psi4+RDKit☆104Updated 7 months ago
- 📐 Symmetry-corrected RMSD in Python☆109Updated this week
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- Implementations of different GNNs from scratch for chemists☆159Updated last week