Honza-R / NCIAtlasLinks
Computational chemistry benchmark data sets for non-covalent interactions
☆29Updated 6 months ago
Alternatives and similar repositories for NCIAtlas
Users that are interested in NCIAtlas are comparing it to the libraries listed below
Sorting:
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 2 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated this week
- An automated framework for generating optimized partial charges for molecules☆38Updated this week
- ☆31Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks 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…☆53Updated last year
- A package for all physics based/related models☆52Updated 10 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆39Updated last year
- Physical validation of molecular simulations☆56Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆60Updated this week
- AIMNet-NSE model☆43Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated last week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆34Updated 6 years ago
- MOPAC wrapper providing the PM6-ML correction☆17Updated last week
- Advanced toolkit for binding free energy calculations☆32Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆39Updated last year