rareylab / RingDecomposerLibLinks
Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)
☆18Updated last year
Alternatives and similar repositories for RingDecomposerLib
Users that are interested in RingDecomposerLib are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- 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 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Machine learning workflows for the OpenADMET project☆38Updated this week
- A Fast Chemical Graph Generator☆92Updated 2 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Tautomer ratios in solution☆27Updated 4 years ago
- Schrodinger-developed 2D Coordinate Generation☆46Updated 2 weeks ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- ☆17Updated last year
- A comprehensive toolkit for predicting free energies☆58Updated last year
- A Python toolbox to work with molecular similarity☆44Updated 4 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated last week
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆19Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆34Updated 4 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Python script to lookup pKa values☆26Updated 4 months ago