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
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated last week
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• TUCAN-nest / TUCAN
  A molecular identifier and descriptor for all domains of chemistry.
  ☆25Updated 10 months ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• zinph / ChemX
  Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…
  ☆13Updated last year
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• tuffery / Frog2
  2D/3D generation for small compounds
  ☆33Updated 5 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 3 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 3 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 6 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 4 months ago
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆29Updated 9 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated last month
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 11 months ago
• pandegroup / vs-utils
  Virtual screening and cheminformatics utilities
  ☆14Updated 9 years ago