QSPR.pxp Igor Pro Experiment File

QSPR.pxp is a packed WaveMetrics Igor Pro 8 experiment file containing macros and compiled functions to perform:

• Regularized (multivariate) multiple linear regression ((M)MLR)
• Univariate logistic regression (LGR)

These regressions use molecular descriptors as explanatory variables, along with other numerical parameters.

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🔗 Dependencies and Input Files

• Molecular descriptors can be imported from an HTF5 file generated by the program chemical_descriptor.py.
• An example input file is des.h5.
• Example input CSV files for MLR and LGR regressions are also provided.
• The program requires the HDF5-64.xop extension to read HDF5 descriptor files (*.h5).
• On first use, you will be prompted to specify the folder where the procedure (*.ipf) files are located.

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📂 Procedure Files Overview

• file_io.ipf and service.ipf: service functions
• gen_discrete.ipf: Genetic algorithm routines
• qspr.ipf: Main procedure file containing MMLR and LGR regression
• qspr_cross_validation.ipf: Cross-validation using random data splitting
• LinReg.ipf: Igor implementation of linear algebra for regularized linear and logistic regression

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⚙️ Using the Macros and Procedures

• Macros and procedures are available via the Macros and QSPR drop-down menus at the top of the Igor Pro window.
• Key macros:
  • MLR_Genetics
  • LGR_Genetics (found under Macros)
• Important QSPR functions:
  • QSPR -> Descriptors -> CreateSet_HDF5_des: Reads the des.h5 molecular descriptors file
  • QSPR -> CVS import -> LoadCSV_table: Reads input CSV files with dependent variables and explanatory parameters

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🎯 Program Workflow

1. Set the target number of descriptors.
2. The program uses genetic algorithm optimization to find a descriptor set minimizing RMS error (or logistic analog).
3. Hashing and starring (under QSPR -> Hash and Star) exclude or require specific descriptors.
4. Visualization options include plots, tables, and MP4 videos.
5. QSPR -> Sets provides macros to save, export, and import data sets and fits.

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📬 Contact

For questions on how to use this software, please contact:

Eli Shkrob
📧 [email protected]
📧 [email protected]