andrewtarzia / mol-ellipsizeLinks
Molecular size calculation based on ellipsoid fitting over N conformers
☆16Updated 3 years ago
Alternatives and similar repositories for mol-ellipsize
Users that are interested in mol-ellipsize are comparing it to the libraries listed below
Sorting:
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated this week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 2 weeks ago
- ☆73Updated last month
- Automatic MARTINI parametrization of small organic molecules☆66Updated last month
- Physical validation of molecular simulations☆56Updated this week
- tmQM dataset files☆53Updated 3 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 2 weeks ago
- Python Library for Automating Molecular Simulations☆81Updated this week
- A Python package for calculating molecular features☆175Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- ☆60Updated this week
- code for single-ended and double-ended molecular GSM☆58Updated last month
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Quantum Chemistry Web Platform☆70Updated 4 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆14Updated 5 months ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated last month
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Updated 2 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆22Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- ☆24Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated this week