Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
☆35Feb 15, 2022Updated 4 years ago
Alternatives and similar repositories for fragmentation_algorithm_paper
Users that are interested in fragmentation_algorithm_paper are comparing it to the libraries listed below
Sorting:
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 7 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated last year
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Nov 13, 2022Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week
- Peptide library design☆23Sep 8, 2020Updated 5 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Sep 3, 2020Updated 5 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 5 months ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago