samplchallenges / SAMPL9Links
☆31Updated 2 years ago
Alternatives and similar repositories for SAMPL9
Users that are interested in SAMPL9 are comparing it to the libraries listed below
Sorting:
- ☆38Updated 2 years ago
- ☆34Updated last year
- ☆44Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- ☆35Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ☆25Updated 5 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Mordred port in cpp☆50Updated 10 months ago
- fastsolv python package, website, and paper code☆38Updated 4 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Accurate prediction of protein pKa with representation learning☆46Updated 10 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆56Updated 2 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆56Updated 2 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated last year
- ☆40Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 6 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Quick and dirty protonation☆18Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆37Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- Store your chemical data in a single file!☆12Updated 7 months ago
- Deep learning for compound price prediction☆19Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆56Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- ☆13Updated 5 months ago