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
- ☆17Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- cime public repository☆33Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆35Updated last year
- 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 3 years ago
- ☆66Updated 4 years ago
- Tautomer ratios in solution☆27Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- ☆29Updated 8 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Updated 11 months ago
- ☆55Updated last week
- ☆29Updated 2 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago