ghutchis / conformer-benchmarkLinks
Data and scripts for comprehensive benchmark of conformer relative energies
☆25Updated 5 years ago
Alternatives and similar repositories for conformer-benchmark
Users that are interested in conformer-benchmark are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆13Updated 6 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆24Updated 10 months ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago
- Endstate corrections from MM to QML potential☆13Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- 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…☆54Updated last year
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated 3 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated 2 weeks ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 9 months ago
- OpenFF NAGL☆17Updated this week
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Partial Charge assignment for Molecular Dynamics☆22Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆30Updated 2 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Accelerated sampling framework with autoencoder-based method☆23Updated 6 years ago