rdkit / UGM_2019Links
☆16Updated 6 years ago
Alternatives and similar repositories for UGM_2019
Users that are interested in UGM_2019 are comparing it to the libraries listed below
Sorting:
- ☆32Updated 7 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- faster docking☆19Updated 4 years ago
- ☆23Updated 4 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- ☆14Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 8 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated 10 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆30Updated 2 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆23Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆58Updated last week
- Python for chemoinformatics☆52Updated 6 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆60Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- ☆27Updated 4 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- ☆47Updated 5 years ago
- cime public repository☆33Updated 2 years ago
- RDKit Tools for the IPython Notebook☆46Updated 7 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