samplchallenges / SAMPL7Links
Challenge details, inputs, and results for the SAMPL7 series of challenges
☆48Updated 4 years ago
Alternatives and similar repositories for SAMPL7
Users that are interested in SAMPL7 are comparing it to the libraries listed below
Sorting:
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 2 months ago
- ☆44Updated 3 years ago
- psi4+RDKit☆104Updated 8 months ago
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated 2 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 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
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated this week
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- Alchemical mutation scoring map☆39Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- Fragment molecules for quantum mechanics torsion scans☆47Updated 2 weeks ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆33Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Package for consistent reporting of relative free energy results☆41Updated this week
- ☆37Updated 2 years ago
- ☆77Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 5 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- ☆55Updated 7 months ago