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:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- Tautomer ratios in solution☆28Updated 4 years ago
- ☆25Updated 5 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- ☆29Updated 9 months ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13Updated 10 months ago
- Advanced toolkit for binding free energy calculations☆34Updated 5 months ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- ☆35Updated last year
- ☆28Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated last month
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 4 months ago
- ML-based molecular representation models using PyTorch☆16Updated 6 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- ☆16Updated 9 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆15Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32Updated last year
- faster docking☆19Updated 4 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago