Alternatives and similar repositories for ob-fragment-generation:

Users that are interested in ob-fragment-generation are comparing it to the libraries listed below

• nadinulrich / log_P_prediction
  ☆12Updated 3 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 10 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated last year
• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 4 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• czodrowskilab / Multiprotic-pKa-Processing
  ☆14Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 7 years ago
• tsudalab / ACP4
  AutoCorrelation of Pharmacophore Features
  ☆15Updated 2 years ago
• oxpig / STRIFE
  ☆16Updated 2 years ago
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated last year
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆11Updated last year
• silicos-it / qed
  The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
  ☆14Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆19Updated 2 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• sdecesco / CNS_MPO
  Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
  ☆11Updated 6 years ago
• MarcusOlivecrona / MolExplorer
  A lightweight visualization tool for molecules and their properties
  ☆15Updated 7 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• tsudalab / rxngenerator
  A generative model for molecular generation via multi-step chemical reactions
  ☆12Updated 9 months ago