OpenChemistry / moleculesLinks
Common molecule fragments for visualization in Avogadro
☆17Updated this week
Alternatives and similar repositories for molecules
Users that are interested in molecules are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆20Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆14Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆19Updated 2 weeks ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 4 months ago
- Template-directed automatic generation of transition state structures.☆11Updated 8 years ago
- OMNI-P2x: A universal neural network potential for excited states☆11Updated 4 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated 2 weeks ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- JupyterLab extension for py3Dmol☆22Updated 3 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆13Updated 4 years ago
- ☆21Updated 2 weeks ago
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 8 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Computational Chemistry☆24Updated 2 months ago
- Python input file generators for Avogadro 2☆16Updated this week
- Python tools for quantum chemical calculations☆20Updated last year
- References, presentations and other resources☆15Updated last year
- Automated Transition States Builder☆11Updated 2 years ago