Alternatives and similar repositories for PyPharmer

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

• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 7 months ago
• sdecesco / CNS_MPO
  Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
  ☆11Updated 7 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 7 months ago
• AngelRuizMoreno / ConcensusPharmacophore
  Consensus pharmacophore for Drug Design
  ☆14Updated 2 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 5 months ago
• sekijima-lab / mermaid
  ☆12Updated 4 years ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated last month
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated 2 months ago
• Abdulk084 / CardioTox
  ☆22Updated 10 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 10 months ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆17Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• oxpig / AEV-PLIG
  ☆25Updated 9 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 3 years ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆12Updated 7 years ago
• PaccMann / paccmann_chemistry
  Generative models of chemical data for PaccMann^RL
  ☆14Updated 2 years ago
• martin-sicho / genui-gui
  GenUI frontend application. It provides a GUI to the GenUI REST API web services.
  ☆21Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• dkoes / conformer_analysis
  ☆17Updated 2 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated 2 years ago
• litfsindt / LIT-SpaceDock
  ☆17Updated last year
• joewah / PheSAExamples
  ☆12Updated last year