LindeSchoenmaker / SMILES-corrector

Related projects: ⓘ

• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆22Updated 4 months ago
• iipharma / pharmamind-molminer
  PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…
  ☆20Updated 2 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆12Updated 8 months ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆20Updated 3 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆16Updated last year
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆18Updated 6 months ago
• dkoes / conformer_analysis
  ☆13Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆29Updated this week
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆42Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• rdkit / AutomatedSeriesClassification
  ☆22Updated 3 years ago
• jcheminform / fpadmet
  ☆9Updated 2 years ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 3 weeks ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆43Updated 6 months ago
• aivant / ShapeLinker
  ☆21Updated 3 months ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated last year
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆11Updated 2 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• drorlab / GLOW_IVES
  ☆14Updated 9 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated 10 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features
  ☆15Updated 3 months ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated last year
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆17Updated 4 months ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆25Updated 3 weeks ago
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆22Updated 2 years ago