rdkit / UGM_2021Links
Materials from the (virtual) 2021 RDKit UGM
☆38Updated 3 years ago
Alternatives and similar repositories for UGM_2021
Users that are interested in UGM_2021 are comparing it to the libraries listed below
Sorting:
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆34Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆27Updated 3 years ago
- ☆28Updated last year
- cime public repository☆33Updated 2 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆37Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 7 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 3 months ago
- ☆45Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 4 months ago
- ☆24Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year