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 8 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
• sekijima-lab / mermaid
  ☆11Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆27Updated 2 years ago
• AngelRuizMoreno / ConcensusPharmacophore
  Consensus pharmacophore for Drug Design
  ☆14Updated 3 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last week
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 8 months ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• Abdulk084 / CardioTox
  ☆22Updated 11 months ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated 2 months ago
• dkoes / conformer_analysis
  ☆18Updated 2 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 6 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 11 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆21Updated 2 years ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆21Updated 6 months ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• PaccMann / paccmann_chemistry
  Generative models of chemical data for PaccMann^RL
  ☆13Updated 2 years ago
• oxpig / AEV-PLIG
  ☆25Updated 10 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆18Updated last year
• bigginlab / aescore
  Learning Protein-Ligand Properties with Atomic Environment Vectors
  ☆10Updated last year
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆19Updated 2 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• mqcomplab / iCliff
  Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
  ☆13Updated 7 months ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 years ago