samplchallenges / SAMPL6Links
Challenge inputs, details, and results for the SAMPL6 series of challenges
☆54Updated 3 years ago
Alternatives and similar repositories for SAMPL6
Users that are interested in SAMPL6 are comparing it to the libraries listed below
Sorting:
- psi4+RDKit☆105Updated 8 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 2 months ago
- Structure-informed machine learning for kinase modeling☆59Updated this week
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆59Updated 2 weeks ago
- An open set of tools for automating tasks relating to small molecules☆69Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆48Updated 4 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- An application for configuring and running simulations with OpenMM☆76Updated 3 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated 3 weeks ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- ☆44Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 3 months ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 5 months ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 3 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 8 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- ☆55Updated 8 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago