Alternatives and similar repositories for molsg

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

• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years 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
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 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
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆14Updated 2 years ago
• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 10 years ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆21Updated 5 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 3 years ago
• tsudalab / ACP4
  AutoCorrelation of Pharmacophore Features
  ☆15Updated 2 years ago
• Abdulk084 / CardioTox
  ☆22Updated 11 months ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 9 months ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆21Updated 2 years ago
• molecularinformatics / PretrainedAL-VS
  ☆12Updated last year
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆24Updated 2 years ago
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆19Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• ncats / herg-ml
  ☆17Updated 3 years ago
• MolecularAI / DockStreamCommunity
  ☆27Updated 2 years ago