Alternatives and similar repositories for mldd23

Users that are interested in mldd23 are comparing it to the libraries listed below

• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 10 months ago
• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆151Updated 10 months ago
• molecularinformatics / Computational-ADME
  ☆90Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 7 months ago
• DrugBud-Suite / CADD_Vault
  ☆52Updated 4 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆69Updated 2 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆70Updated 4 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆89Updated 2 months ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year
• molecularinformatics / roshambo
  ☆82Updated 11 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated 4 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆84Updated 2 years ago
• suneelbvs / rdkit_tutorials
  rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
  ☆32Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆57Updated 6 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆65Updated 4 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆66Updated 2 weeks ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆70Updated 4 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 5 months ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated 11 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆194Updated 6 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆147Updated 8 months ago
• coleygroup / sparrow
  ☆55Updated last month
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 9 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆141Updated 2 weeks ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆127Updated last month
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆63Updated 2 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆85Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆71Updated 3 months ago