Alternatives and similar repositories for chemprop-IR:

Users that are interested in chemprop-IR are comparing it to the libraries listed below

• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆24Updated 6 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆44Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• RPirie96 / RGMolSA
  ☆33Updated 10 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆35Updated 2 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆25Updated 3 months ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated 11 months ago
• rdkit / PREFER
  ☆28Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 9 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆12Updated 2 years ago
• iipharma / pharmamind-molminer
  PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…
  ☆21Updated 2 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆57Updated 10 months ago
• coleygroup / rdcanon
  SMARTS sanitization
  ☆23Updated 4 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 9 months ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆16Updated 2 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆33Updated 8 months ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆17Updated 2 years ago
• w-jaworski / AtomMap
  ☆13Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆22Updated 7 months ago