duartegroup / resourcesLinks
References, presentations and other resources
☆15Updated 2 years ago
Alternatives and similar repositories for resources
Users that are interested in resources are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 4 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 2 months ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- ☆19Updated 3 weeks ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15Updated 7 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- ☆11Updated last year
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 11 months ago
- Extended conductor-like polarizable continuum solvation model☆22Updated 9 months ago
- Interactive plotting of data annotated with molecule structures.☆12Updated 2 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated this week
- Make better chemistry documentation!☆15Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Computational Chemistry☆24Updated 5 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated last week
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month