tuffery / Frog2Links
2D/3D generation for small compounds
☆33Updated 5 years ago
Alternatives and similar repositories for Frog2
Users that are interested in Frog2 are comparing it to the libraries listed below
Sorting:
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 2 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- FragIt main repository☆26Updated 8 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- ☆20Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆14Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆40Updated 2 weeks ago
- Interactive plotting of data annotated with molecule structures.☆12Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month