Alternatives and similar repositories for Chemopy

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

• mc-robinson / LigParGen
  Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.
  ☆11Updated 7 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 years ago
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years ago
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 3 years ago
• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• SheffieldChemoinformatics / molsg
  ☆12Updated 6 years ago
• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 10 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• kmansouri / QSAR-ready
  Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!
  ☆22Updated 10 months ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆17Updated 2 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• nadinulrich / log_P_prediction
  ☆12Updated 4 years ago
• tsudalab / rxngenerator
  A generative model for molecular generation via multi-step chemical reactions
  ☆14Updated last year
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• hstern2 / amsr
  Another Molecular String Representation
  ☆10Updated last week
• znavoyan / vae-embeddings
  Physico-chemical and biological property prediction for small molecules
  ☆13Updated 3 years ago
• BenderGroup / PIDGINv4
  PIDGINv4
  ☆11Updated 3 years ago
• SoftServeInc / yield-paper
  ☆12Updated 3 years ago
• czodrowskilab / Multiprotic-pKa-Processing
  ☆14Updated 2 years ago
• UWPRG / GROMACS
  Tools, tutorials, and wiki for GROMACS
  ☆20Updated 5 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 2 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated 9 months ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆21Updated 3 years ago
• jules-leguy / BBOMol
  Surrogate-based black-box optimization method for molecular properties
  ☆12Updated 2 years ago
• smog-server / OpenSMOG
  OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
  ☆12Updated last month