ricalmang / chemxls
Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. This data is then organized, on an easily configurable way, into an user friendly Spreadsheet document that containing raw data, processed data or Hyperlinks to aditional data.
☆19Updated 4 years ago
Alternatives and similar repositories for chemxls:
Users that are interested in chemxls are comparing it to the libraries listed below
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- ☆34Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆142Updated 6 months ago
- ☆67Updated this week
- ☆62Updated 3 months ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- tmQM dataset files☆52Updated 2 weeks ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆21Updated last year
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆22Updated 10 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Martini 3 small-molecule database☆58Updated 7 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆85Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated last week
- A Python package for calculating molecular features☆169Updated 2 months ago