zotko / xyz2graphLinks
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
☆86Updated 4 months ago
Alternatives and similar repositories for xyz2graph
Users that are interested in xyz2graph are comparing it to the libraries listed below
Sorting:
- tmQM dataset files☆61Updated 9 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆117Updated last month
- ☆156Updated last year
- ☆78Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- AI-enhanced computational chemistry☆128Updated 2 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated 3 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- molSimplify code☆205Updated 3 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- A Python package for calculating molecular features☆214Updated this week
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- Experimental and calculated small molecule hydration free energies☆130Updated 3 years ago
- G-SchNet extension for SchNetPack☆63Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆147Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆135Updated 3 weeks ago
- ☆61Updated 6 months ago
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- ☆126Updated last year
- Python API for the extended tight binding program package☆123Updated last year
- Example scripts using the CSD Python API☆85Updated 3 weeks ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- psi4+RDKit☆104Updated 7 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated 2 weeks ago
- A template for Python packages. Developed by the @quantum-accelerators☆64Updated this week
- A system for rapid identification and analysis of metal-organic frameworks☆67Updated last month