OpenChemistry / moleculesLinks
Common molecule fragments for visualization in Avogadro
☆17Updated 7 months ago
Alternatives and similar repositories for molecules
Users that are interested in molecules are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- OMNI-P2x: A universal neural network potential for excited states☆11Updated 3 months ago
- Template-directed automatic generation of transition state structures.☆11Updated 8 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
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- ☆14Updated last year
- References, presentations and other resources☆15Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 11 months ago
- Python-based library for working with computational chemistry files☆19Updated 5 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 10 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆20Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Plots absorption spectra from from ORCA output files☆19Updated 10 months ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15Updated 3 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- 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