Alternatives and similar repositories for DrugDiff:

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

• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆54Updated 2 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆35Updated last week
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆43Updated 2 months ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 2 weeks ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• rdkit / PREFER
  ☆28Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆42Updated last month
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆48Updated 3 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆48Updated 5 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• camlab-ethz / GEMS
  Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
  ☆22Updated 3 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆39Updated 11 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆49Updated 2 weeks ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆34Updated 4 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆39Updated last month
• molML / traversing_chem_space
  ☆22Updated 7 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• grzsko / ASAP
  ☆13Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• molecularinformatics / roshambo
  ☆74Updated 7 months ago
• log-md / logmd
  ☆37Updated last week
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
  ☆16Updated 3 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆59Updated last year
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆52Updated 4 months ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆14Updated 4 months ago