jvalegre / aqmeLinks
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
☆119Updated 2 months ago
Alternatives and similar repositories for aqme
Users that are interested in aqme are comparing it to the libraries listed below
Sorting:
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆56Updated last year
- ☆78Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆64Updated 2 years ago
- ☆158Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 months ago
- Example scripts using the CSD Python API☆86Updated last month
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Martini 3 small molecule database☆69Updated 4 months ago
- tmQM dataset files☆63Updated 10 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Updated last month
- ☆65Updated 6 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 8 months ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last week
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆117Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- ☆126Updated last year