Chemoinformatics group
A.V. Bogatsky Physico-Chemical Institute of NAS of Ukraine
Knowledge-mining software tool for automatic dataset analysis
All you need is a prepared sdf-file with compounds and their property values.
Features:
- Automatic models building, tuning and validation.
- Automatic fragments generation and contribution calculation.
- Plot fragment contributions and save to an external file.
In the framework of development of this project several github repositories were created:
- spci - main module with GUI and all features written in Python
- spci-ext - Python scripts to carry out fragmentation of compounds to further calculate descriptors and make prediction by external software tool and then calculate fragment contributions
- rspci - R package for flexible post-processing and visualization of fragment contributions
Installation and short description of the main software tool is given in the manual
If you found bugs, have questions or propositions please don't hesitate to contact me - pavel_polishchuk@ukr.net
More information on the main web-site