Alternatives and similar repositories for rdkit_ipynb_tools:

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

• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆75Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆47Updated 3 years ago
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆37Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆39Updated 11 months ago
• molecularinformatics / roshambo
  ☆75Updated 7 months ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆62Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆87Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 2 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated 2 weeks ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated last week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated last week
• PatWalters / workshop
  ☆64Updated 4 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆40Updated last week
• duerrsimon / substrate-scope-plot
  ☆53Updated 5 years ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆39Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• Mishima-syk / psikit
  psi4+RDKit
  ☆99Updated 2 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆67Updated 2 months ago