OpenChemistry / moleculesLinks
Common molecule fragments for visualization in Avogadro
☆17Updated 3 months ago
Alternatives and similar repositories for molecules
Users that are interested in molecules are comparing it to the libraries listed below
Sorting:
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 5 years ago
- ☆21Updated 3 years ago
- quantum chemistry common driver and databases☆16Updated 3 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- ☆15Updated 3 months ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- kinetic isotope effect prediction with Gaussian☆17Updated 2 years ago
- Template-directed automatic generation of transition state structures.☆11Updated 9 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 2 weeks ago
- Computational Chemistry☆25Updated 6 months ago
- OMNI-P2x: A universal neural network potential for excited states☆12Updated 3 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Updated 4 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆32Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- JupyterLab extension for py3Dmol☆22Updated 4 years ago
- ☆21Updated 2 weeks ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆14Updated 4 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated last month
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago