Alternatives and similar repositories for AI-Rex

Users that are interested in AI-Rex are comparing it to the libraries listed below

• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 5 months ago
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆15Updated 2 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆21Updated 6 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated last year
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated 2 months ago
• sb-ncbr / ChargeFW2
  The core part of Atomic Charge Calculator II.
  ☆29Updated last month
• weitse-hsu / REMD_analysis
  A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
  ☆13Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last week
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆22Updated 2 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆21Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆32Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 4 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated 2 years ago
• floWneffetS / tutorial_dcTMD
  Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
  ☆11Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆31Updated 3 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• silicos-it / qed
  The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
  ☆14Updated 3 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• yydiao1025 / MacFrag
  ☆29Updated 2 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 10 months ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 5 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year