Alternatives and similar repositories for practical_cheminformatics_posts

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

• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆24Updated 8 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆69Updated last year
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• czodrowskilab / VSFlow
  ☆101Updated 11 months ago
• molecularinformatics / roshambo
  ☆92Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆53Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 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)
  ☆46Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last week
• knu-lcbc / MolForge
  ☆31Updated 2 years ago
• PatWalters / chem_tutorial
  ☆91Updated 4 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated 3 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".
  ☆45Updated 2 years ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆93Updated 2 months ago
• PatWalters / workshop
  ☆66Updated 4 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆79Updated 8 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• rdkit / PREFER
  ☆29Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 5 months ago
• MarieOestreich / DrugDiff
  ☆51Updated 10 months ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 4 months ago
• molecularinformatics / Computational-ADME
  ☆100Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆47Updated 4 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆97Updated 3 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆69Updated 3 years ago