☆51Mar 24, 2025Updated last year
Alternatives and similar repositories for DrugDiff
Users that are interested in DrugDiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Dec 5, 2024Updated last year
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 11 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- This repository contains the inference, model and tokenizer code for the Molecular Fingerprinting model MFBERT.☆12Nov 8, 2021Updated 4 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- Protein design and sculpting using Rosetta and Deep learning methods (RFDiff and Alphafold2)☆52Mar 4, 2026Updated 3 weeks ago
- ☆15Jun 25, 2025Updated 9 months ago
- BitBIRCH clustering algorithm☆122Oct 21, 2025Updated 5 months ago
- A set of tools for analyzing molecular dynamics simulations☆12Updated this week
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 9 months ago
- App for serotonergic targets☆12Jan 8, 2026Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆30Jun 25, 2024Updated last year
- ☆11Oct 14, 2023Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆32Feb 12, 2026Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆33Mar 24, 2025Updated last year
- MCP server that enables language models to interact with RDKit through natural language☆37Feb 9, 2026Updated last month
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆18Jun 17, 2025Updated 9 months ago
- ☆68Apr 28, 2025Updated 10 months ago
- Plugin for folding sequences directly in PyMOL☆116Aug 4, 2025Updated 7 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- A Light-Weight And Interpretable Molecular Docking Model☆25Oct 23, 2024Updated last year
- Free Parametrization for Small Molecules☆51Feb 18, 2026Updated last month
- ☆14Jul 5, 2022Updated 3 years ago
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated 3 weeks ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated 10 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 11 months ago
- ☆11Aug 13, 2025Updated 7 months ago
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆205Mar 5, 2026Updated 2 weeks ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆709Jan 21, 2026Updated 2 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 3 years ago