Honza-R / NCIAtlasLinks
Computational chemistry benchmark data sets for non-covalent interactions
☆29Updated 10 months ago
Alternatives and similar repositories for NCIAtlas
Users that are interested in NCIAtlas are comparing it to the libraries listed below
Sorting:
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆43Updated last month
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- tmQM dataset files☆57Updated 7 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- AIMNet-NSE model☆46Updated last year
- A package for all physics based/related models☆53Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 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…☆55Updated last year
- Package for consistent reporting of relative free energy results☆40Updated this week
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated this week
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Physical validation of molecular simulations☆57Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 4 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- ☆34Updated 3 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 6 months ago