maserasgroup-repo / pyssianLinks
Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.
☆19Updated last month
Alternatives and similar repositories for pyssian
Users that are interested in pyssian are comparing it to the libraries listed below
Sorting:
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- Quick Reaction Coordinate using Python☆39Updated 11 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 2 weeks ago
- tmQM dataset files☆53Updated 3 months ago
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- MLP training for molecular systems☆49Updated this week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆71Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆14Updated 5 months ago
- Automated calculation of cavity in molecular cages☆20Updated 3 months ago
- ☆60Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- ☆34Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆49Updated last week
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆23Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆15Updated 3 years ago