Alternatives and similar repositories for pubchemprops

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

• suneelbvs / rdkit_tutorials
  rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
  ☆36Updated 3 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 4 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆87Updated last month
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆31Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆64Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated 2 years ago
• yboulaamane / awesome-drug-discovery
  A meticulously curated resource list focused on computational methods for drug discovery.
  ☆94Updated 2 months ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆68Updated 10 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆92Updated 10 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆84Updated 3 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆66Updated last year
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆70Updated last week
• chython / chython
  Library for processing molecules and reactions in python way
  ☆46Updated 2 weeks ago
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• Mishima-syk / psikit
  psi4+RDKit
  ☆105Updated 8 months ago
• PatWalters / kmeans
  K-means clustering
  ☆22Updated 4 years ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆51Updated 3 years ago
• jalemkul / gridmat-md
  GridMAT-MD membrane analysis program
  ☆25Updated 7 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆57Updated last month
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆77Updated last month
• Steinbeck-Lab / cheminformatics-microservice
  This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
  ☆63Updated last week
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆62Updated 2 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆62Updated 8 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆109Updated this week