VHchavez / molyLinks
Molecular Visualization powered by Plotly
☆18Updated 3 years ago
Alternatives and similar repositories for moly
Users that are interested in moly are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Extended conductor-like polarizable continuum solvation model☆22Updated 9 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- 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
- ☆61Updated 5 months ago
- Make better chemistry documentation!☆15Updated last year
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- ☆21Updated 3 years ago
- References, presentations and other resources☆15Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated 2 weeks ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆24Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆16Updated 4 months ago
- ☆21Updated 2 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆34Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- ☆11Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Fast continuum solvation based on domain decomposition☆26Updated last month
- Automated calculation of cavity in molecular cages☆23Updated 3 weeks ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆21Updated 3 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Create atomistic structures with ASE, rdkit and packmol☆21Updated last week
- 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