Tools and routines to calculate distances between synthesis routes and to cluster them.
☆28Feb 11, 2026Updated 3 weeks ago
Alternatives and similar repositories for route-distances
Users that are interested in route-distances are comparing it to the libraries listed below
Sorting:
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- ☆28Feb 22, 2026Updated last week
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Benchmarking deep learning models generating molecules in 3D☆18Apr 12, 2025Updated 10 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆48Sep 4, 2023Updated 2 years ago
- ☆19Jul 8, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago