jshmjs45 / data_for_chem

Related projects ⓘ

Alternatives and complementary repositories for data_for_chem

• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆45Updated 3 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆34Updated 4 years ago
• otori-bird / retrosynthesis
  ☆62Updated 6 months ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆37Updated 4 months ago
• rxn4chemistry / paragraph2actions
  Extraction of action sequences from experimental procedures
  ☆38Updated last year
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆61Updated 3 months ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆28Updated 2 years ago
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 3 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆67Updated 2 years ago
• aspuru-guzik-group / group-selfies
  ☆52Updated last year
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆118Updated last year
• wenhao-gao / SynNet
  ☆84Updated last year
• coleygroup / Graph2SMILES
  ☆52Updated last year
• jfjoung / mechanism_prediction
  ☆16Updated 4 months ago
• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆58Updated last year
• DirectMolecularConfGen / DMCG
  ☆48Updated 2 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆30Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆71Updated 3 months ago
• longlongman / DESERT
  Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
  ☆32Updated 2 years ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆40Updated 4 months ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆103Updated last year
• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆28Updated 5 months ago
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆45Updated 3 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago
• connorcoley / scscore
  ☆93Updated 3 years ago
• THGLab / LP-PDBBind
  ☆31Updated 9 months ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆154Updated last year
• connorcoley / retrosim
  ☆85Updated 6 years ago