QSARify: A tool for QSAR model development
Project description
qsarify
qsarify is a library of tools for the analysis of QSAR/QSPR datasets and models. This library is intended to be used to produce models which relate an X set of calculated chemical descriptors to a given numeric endpoint. Many great tools will take the geometry or string data of a given chemical and compute descriptors, which are numeric measures of the properties of these, but you can generate some of these with another one of my scripts, Free Descriptors.
Installation
What is included right now?
- Data preprocessing tools:
data_tools
- Dimensionality reduction via clustering:
clustering
- Feature selection:
- Single threaded:
feature_selection_single
- Multi-threaded:
feature_selection_multi
- Single threaded:
- Model Export and Visualization:
model_export
- Cross Valiidation:
cross_validation
Future Plans:
Project details
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