Alternatives and similar repositories for ChemDes

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

• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• nadinulrich / log_P_prediction
  ☆12Updated 4 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆15Updated last year
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 9 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆14Updated 2 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 7 years ago
• maclandrol / smexplainer
  Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
  ☆16Updated 3 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• iwatobipen / chemo_info
  ☆31Updated 4 months ago
• lich-uct / molpher-lib
  C++/Python Library for Systematic Chemical Space Exploration
  ☆20Updated 3 years ago
• iwatobipen / chem_streamlit
  ☆25Updated 3 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
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 3 years ago
• UnixJunkie / smi2sdf3d
  3D diverse conformers generation using rdkit
  ☆23Updated 3 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated last year
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated 3 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 2 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago