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☆41Updated last year
- Tautomer ratios in solution☆26Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A Python toolbox to work with molecular similarity☆42Updated last month
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆17Updated 6 months ago
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A conda-smithy repository for ambertools.☆11Updated 7 months ago
- Real time monitoring and visualization of Amber MD simulations☆15Updated 5 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆23Updated last year
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆29Updated 8 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆52Updated this week
- The core part of Atomic Charge Calculator II.☆29Updated 3 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago