Alternatives and similar repositories for reaction_space_ptsne

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

• JacksonBurns / chemeleon
  ☆35Updated this week
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆24Updated 2 years ago
• jeah-z / IFP-RNN
  A molecule generative model used interaction fingerprint (docking pose) as constraints.
  ☆15Updated 3 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆35Updated last year
• feiglab / idpgan
  ☆48Updated 5 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆13Updated 4 years ago
• zhaisilong / awesome-peptide
  List of papers about Peptide research using Deep Learning
  ☆25Updated last month
• quantaosun / notebook
  My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…
  ☆26Updated 3 years ago
• bpmunson / polygon
  POLYGON VAE For de novo Polypharmacology
  ☆35Updated 3 months ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• ninglab / DiffSMol
  ☆25Updated 2 weeks ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• volkamerlab / ai_in_medicine
  ☆36Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• aivant / ShapeLinker
  ☆23Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆53Updated 4 months ago
• gregory-kyro / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
  ☆16Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• Laboratoire-de-Chemoinformatique / SynPlanner
  Computer-aided synthesis planning
  ☆27Updated 3 weeks ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆34Updated last month
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆22Updated this week
• jule-c / flowr
  ☆41Updated this week
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• NasimAbdollahi / NodeCoder
  NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.
  ☆33Updated last year
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆29Updated last year
• oxpig / MolSnapper
  ☆45Updated 3 weeks ago
• pnnl / solubility-prediction-paper
  ☆14Updated 2 years ago