PatWalters / Learning_CheminformaticsLinks
Resources for Learning Cheminformatics with the RDKit
☆18Updated 6 years ago
Alternatives and similar repositories for Learning_Cheminformatics
Users that are interested in Learning_Cheminformatics are comparing it to the libraries listed below
Sorting:
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆27Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆35Updated last year
- ☆65Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- ☆47Updated 5 years ago
- ☆29Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- cime public repository☆33Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆12Updated 12 years ago