ricalmang / chemxlsLinks
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
Sorting:
- Physical validation of molecular simulations☆56Updated 2 months ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated last month
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- tmQM dataset files☆53Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated last week
- Dihedral scanner with wavefront propagation☆34Updated last month
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆60Updated 2 months ago
- 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
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- ☆67Updated 6 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 9 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆23Updated last year
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week
- Advanced toolkit for binding free energy calculations☆32Updated last week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆70Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 3 weeks ago
- python scripts useful to users of computational chemistry software☆42Updated 3 years ago
- ☆35Updated 2 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆49Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated 2 weeks ago