jvalegre / aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
☆106Updated 2 months ago
Alternatives and similar repositories for aqme:
Users that are interested in aqme are comparing it to the libraries listed below
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- A Python package for calculating molecular features☆169Updated 3 months ago
- ☆62Updated 3 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆142Updated 6 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆66Updated last month
- Example scripts using the CSD Python API☆71Updated last week
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated last week
- Enable cheminformatics and quantum chemistry☆72Updated last year
- the simple alchemistry library☆210Updated 3 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- Force fields produced by the Open Force Field Initiative☆148Updated last month
- Martini 3 small-molecule database☆58Updated 7 months ago
- ☆123Updated 11 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated 2 weeks ago
- ☆64Updated last year
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 7 months ago
- tmQM dataset files☆52Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated 2 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- ☆130Updated 6 months ago
- The Chemical Data Processing Toolkit☆85Updated this week
- A python package for chemical space visualization.☆139Updated 3 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- mordred web interface☆13Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago