Alternatives and similar repositories for ChemputerAntiviralXDL

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

• croningp / ChemputerSoftware
  Software for running the Chemputer in association with the supporting publication in Science
  ☆101Updated 3 years ago
• FoldingAtHome / covid-moonshot
  Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
  ☆58Updated 2 years ago
• PatWalters / rapids_cheminformatics
  Some demos using Nvidia RAPIDS for Cheminformatics
  ☆13Updated 5 years ago
• Global-Chem / global-chem
  A Knowledge Graph of Common Chemical Names to their Molecular Definition
  ☆171Updated 10 months ago
• kheyer / Retrosynthesis-Prediction
  Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
  ☆64Updated 6 years ago
• BlueObelisk / chemicaltagger
  ChemicalTagger is a tool for semantic text-mining in chemistry.
  ☆45Updated 4 months ago
• ur-whitelab / chemcrow-runs
  ☆93Updated last year
• b-shields / EvML
  Benchmarking human and machine learning performance.
  ☆34Updated 5 years ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆55Updated 5 years ago
• whitead / nlcc
  Natural language computational chemistry command line interface.
  ☆45Updated 2 years ago
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆62Updated 7 months ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆14Updated 3 years ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆128Updated 3 months ago
• MolSSI / covid
  MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
  ☆31Updated last year
• swansonk14 / SyntheMol
  Combinatorial antibiotic generation
  ☆191Updated last month
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• felixjwong / antibioticsai
  Supporting code for the paper "Discovery of a structural class of antibiotics with explainable deep learning"
  ☆107Updated 2 years ago
• rsc-ontology / rxno
  Name Reaction Ontology
  ☆44Updated 2 years ago
• Degiacomi-Lab / molearn
  protein conformational spaces meet machine learning
  ☆49Updated last week
• schrodinger / gpusimilarity
  A Cuda/Thrust implementation of fingerprint similarity searching
  ☆109Updated last year
• jnwei-zz / neural_reaction_fingerprint
  ☆51Updated 7 years ago
• idocx / Atom2Vec
  Atom2Vec: a simple way to describe atoms for machine learning
  ☆37Updated last year
• BTheDragonMaster / pikachu
  Python-based Informatics Kit for Analysing Chemical Units
  ☆74Updated last week
• MunibaFaiza / tanimoto_similarities
  Python script to perform fingerprinting and calculate Tanimoto similarities on multiple compounds.
  ☆21Updated 8 months ago
• recisic / reaction-translation
  organic chemistry reaction prediction using NMT
  ☆30Updated 8 years ago
• Future-House / ether0
  A scientific reasoning model, dataset, and reward functions for chemistry.
  ☆148Updated last month
• sergsb / IUPAC2Struct
  IUPAC2Struct
  ☆37Updated last year
• aspuru-guzik-group / GA
  Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space
  ☆116Updated 4 years ago
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆28Updated 8 years ago
• bowman-lab / diffnets
  Self-supervised neural nets to understand protein mutations
  ☆40Updated this week