Alternatives and similar repositories for RingDecomposerLib:

Users that are interested in RingDecomposerLib are comparing it to the libraries listed below

• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆40Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆31Updated 5 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 7 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 3 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆29Updated last month
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated last year
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆27Updated 2 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 3 months ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated 3 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆24Updated 4 months ago
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆26Updated 2 months ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆42Updated last month
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 6 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 4 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago