Alternatives and similar repositories for rdkit-scripts

Users that are interested in rdkit-scripts are comparing it to the libraries listed below

• czodrowskilab / Machine-learning-meets-pKa
  ☆74Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated last month
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆87Updated 2 years ago
• knu-lcbc / MolForge
  ☆24Updated 2 years ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆36Updated last year
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆30Updated this week
• PatWalters / TS
  Thompson Sampling
  ☆67Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 3 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆62Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• PatWalters / workshop
  ☆64Updated 4 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
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆60Updated 2 months ago
• PatWalters / kmeans
  K-means clustering
  ☆22Updated 3 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• czodrowskilab / VSFlow
  ☆90Updated 3 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆43Updated last week
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆41Updated 9 months ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆39Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• coleygroup / del_qsar
  ☆30Updated 2 years ago