andrewtarzia / mol-ellipsizeLinks
Molecular size calculation based on ellipsoid fitting over N conformers
☆15Updated 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:
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years 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
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- MLP training for molecular systems☆47Updated this week
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆22Updated 2 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Automated calculation of cavity in molecular cages☆20Updated 2 months ago
- tmQM dataset files☆53Updated 2 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated 2 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- ☆22Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- ☆58Updated last month
- ☆24Updated 7 months ago
- Physical validation of molecular simulations☆56Updated last month
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 weeks ago
- QM-based enzyme model generation and validation.☆12Updated 8 months ago