xchem / fragalysis-apiLinks
A python API for fragalysis (fragalysis.diamond.ac.uk)
☆13Updated 2 years ago
Alternatives and similar repositories for fragalysis-api
Users that are interested in fragalysis-api are comparing it to the libraries listed below
Sorting:
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆35Updated last year
- Tautomer ratios in solution☆26Updated 4 years ago
- ☆28Updated 6 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- ☆28Updated last year
- ☆30Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- ☆44Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆31Updated 2 years ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- ☆32Updated last year
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆14Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated last month
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- ☆40Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Updated 7 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Free Parametrization for Small Molecules☆48Updated last month