Alternatives and similar repositories for CASP-and-dataset-performance:

Users that are interested in CASP-and-dataset-performance are comparing it to the libraries listed below

• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆24Updated 8 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• czodrowskilab / x-fp
  ☆15Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 2 weeks ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• coleygroup / openretro
  ☆24Updated last year
• rdkit / PREFER
  ☆28Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆70Updated 3 months ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• iipharma / pharmamind-molminer
  PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…
  ☆23Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆23Updated 9 months ago
• snu-micc / BR-SAScore
  Building-block and reaction-aware SAScore
  ☆13Updated 2 weeks ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆17Updated 5 months ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 7 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆59Updated last year
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 7 months ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆23Updated 9 months ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆54Updated 2 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆42Updated 3 weeks ago
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 3 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• aspuru-guzik-group / group-selfies
  ☆59Updated last year