Alternatives and similar repositories for molenc

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

• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 10 years ago
• SheffieldChemoinformatics / molsg
  ☆12Updated 6 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
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆27Updated 6 months ago
• SoftServeInc / yield-paper
  ☆12Updated 3 years ago
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years ago
• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• jules-leguy / BBOMol
  Surrogate-based black-box optimization method for molecular properties
  ☆12Updated 3 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 4 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• UnixJunkie / FASMIFRA
  Molecular Generation by Fast Assembly of SMILES Fragments
  ☆57Updated 11 months ago
• tsudalab / ACP4
  AutoCorrelation of Pharmacophore Features
  ☆15Updated 2 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• molecularinformatics / PretrainedAL-VS
  ☆12Updated last year
• PatWalters / cheminformaticsbook
  These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…
  ☆12Updated 12 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• ifyoungnet / Chemopy
  ChemoPy: freely available python package for computational biology and chemoinformatics.
  ☆12Updated 4 years ago
• hstern2 / amsr
  Another Molecular String Representation
  ☆10Updated last month
• wcatykid / Graph-Based-Molecular-Synthesis
  Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.
  ☆13Updated 9 years ago
• philspence / gendock
  Python package for virtual screening of generated molecules using autodock-vina and tensorflow
  ☆14Updated 4 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 3 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated 2 years ago
• gkxiao / BBB-score
  A script using RDKit to reproduce the BBB score reported by Gupta.
  ☆11Updated 4 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 4 years ago
• rdkit / UGM_2019
  ☆16Updated 5 years ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• hutchisonlab / molecular-entropies
  Data and analysis scripts for understanding molecular entropies, including conformer flexibility
  ☆12Updated 4 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago