samplchallenges / SAMPL7Links
Challenge details, inputs, and results for the SAMPL7 series of challenges
☆47Updated 4 years ago
Alternatives and similar repositories for SAMPL7
Users that are interested in SAMPL7 are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated last week
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated this week
- Δ-QML for medicinal chemistry☆103Updated 6 months ago
- psi4+RDKit☆104Updated 6 months 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
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆70Updated last week
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- The official repository of Uni-pKa☆84Updated 7 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆131Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Weighted Ensemble simulation framework in Python☆58Updated 2 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year