samplchallenges / SAMPL8Links
Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
☆25Updated 4 months ago
Alternatives and similar repositories for SAMPL8
Users that are interested in SAMPL8 are comparing it to the libraries listed below
Sorting:
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- ☆65Updated 3 months ago
- ☆31Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 4 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Standalone charge assignment from Espaloma framework.☆41Updated 2 weeks ago
- ☆76Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- ☆44Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 2 weeks ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- An implementation of Delaney's ESOL method using the RDKit☆60Updated 7 years ago
- ☆35Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- A Python toolbox to work with molecular similarity☆43Updated last month
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year