Honza-R / NCIAtlas
Computational chemistry benchmark data sets for non-covalent interactions
☆26Updated last month
Alternatives and similar repositories for NCIAtlas:
Users that are interested in NCIAtlas are comparing it to the libraries listed below
- fast functionalisation of molecules☆36Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆42Updated 2 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Package for consistent reporting of relative free energy results☆37Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 9 months ago
- Physical validation of molecular simulations☆56Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year
- The MDAnalysis Toolkits Registry☆17Updated this week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 2 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆33Updated last year
- AIMNet-NSE model☆42Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago