Alternatives and similar repositories for intro_pharma_ai

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

• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆200Updated 3 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆213Updated last week
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆215Updated 3 weeks ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆150Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆165Updated 2 weeks ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆62Updated 6 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆111Updated 3 weeks ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆179Updated 4 months ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆89Updated 8 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆232Updated 5 months ago
• molecularinformatics / Computational-ADME
  ☆100Updated last year
• BioSystemsUM / DeepMol
  DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
  ☆169Updated 3 months ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆67Updated 3 weeks ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆152Updated last week
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆161Updated last month
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆222Updated 2 weeks ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆19Updated 9 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆94Updated last week
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆177Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆155Updated 2 years ago
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆135Updated 3 years ago
• gmum / mldd23
  The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …
  ☆24Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆84Updated 3 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆203Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆261Updated last month
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆97Updated 3 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆159Updated last week