Alternatives and similar repositories for ccbmlib

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

• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• nadinulrich / log_P_prediction
  ☆12Updated 4 years ago
• czodrowskilab / Multiprotic-pKa-Processing
  ☆14Updated 2 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 9 months ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• MarcusOlivecrona / MolExplorer
  A lightweight visualization tool for molecules and their properties
  ☆15Updated 7 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• ncats / herg-ml
  ☆17Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆45Updated 4 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• 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
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 12 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated 2 years ago
• zinph / ChemX
  Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…
  ☆13Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated last year
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 4 years ago