moleculediscovery / workshop2023

Related projects ⓘ

Alternatives and complementary repositories for workshop2023

• rdkit / PREFER
  ☆28Updated last year
• DrugBud-Suite / CADD_Vault
  ☆24Updated last week
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated 3 weeks ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆67Updated 2 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆25Updated last year
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆37Updated 6 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆52Updated 2 weeks ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆25Updated 3 weeks ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆30Updated 8 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• biomed-AI / DRlinker
  ☆21Updated 2 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆38Updated this week
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆52Updated 4 months ago
• wenhao-gao / SynNet
  ☆83Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆38Updated 3 weeks ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆35Updated 8 months ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆40Updated 3 weeks ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆58Updated last month
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆35Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆55Updated last year
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆84Updated 2 weeks ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆44Updated last week
• snu-micc / BR-SAScore
  Building-block and reaction-aware SAScore
  ☆11Updated last month
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, AWS (Amazon Web Services) and other Cloud Computing services
  ☆11Updated last month
• meyresearch / SILVR
  ☆33Updated 5 months ago
• coleygroup / sparrow
  ☆35Updated this week
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆53Updated 4 years ago
• wenhao-gao / synformer
  ☆25Updated 2 weeks ago