rdkit / CheTo
CheTo - Chemical Topic Modeling
☆32Updated 3 years ago
Alternatives and similar repositories for CheTo:
Users that are interested in CheTo are comparing it to the libraries listed below
- Create molecular hashes☆27Updated 5 years ago
- Materials from the 2016 RDKit UGM☆39Updated 8 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆30Updated 2 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆40Updated last year
- ☆16Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆46Updated 4 years ago
- ☆28Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆15Updated 4 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆36Updated last year
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆27Updated this week
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- blogpost notebooks☆20Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago