Alternatives and similar repositories for pyscreener

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

• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated this week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 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)
  ☆45Updated 2 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated 2 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆91Updated 9 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• molecularinformatics / roshambo
  ☆92Updated last year
• PatWalters / workshop
  ☆66Updated 4 years ago
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆69Updated 2 months ago
• dkoes / rdkit-scripts
  A collection of cheminformatics scripts that use rdkit
  ☆70Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• czodrowskilab / VSFlow
  ☆101Updated 10 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆96Updated 2 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆84Updated last month
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 3 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆136Updated 2 months ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year