Alternatives and similar repositories for pubchem-utils

Users that are interested in pubchem-utils are comparing it to the libraries listed below

• skearnes / rdkit-utils
  Utilities for working with the RDKit
  ☆20Updated 9 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 2 years ago
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆29Updated 8 months ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated 3 weeks ago
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• tuffery / Frog2
  2D/3D generation for small compounds
  ☆33Updated 5 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• maclandrol / smexplainer
  Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
  ☆16Updated 4 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated last month
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 3 months ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• FragIt / fragit-main
  FragIt main repository
  ☆26Updated 6 months ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 4 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 6 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• TUCAN-nest / TUCAN
  A molecular identifier and descriptor for all domains of chemistry.
  ☆24Updated 9 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• rinikerlab / RDKit_mETKDG
  A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.
  ☆10Updated 6 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• rdkit / benchmarking_platform
  ☆29Updated 2 years ago