Metadata-Version: 2.1
Name: spci
Version: 1.1.1
Summary: SPCI: structural and physicochemical interpretation of QSAR models
Home-page: https://github.com/DrrDom/spci
Author: Pavel Polishchuk
Author-email: pavel_polishchuk@ukr.net
License: UNKNOWN
Description: # SPCI
        
        Automatic tool for mining structure-property relationships from chemical data sets
        
        #### Description
        
        Retrieves structure-property relationship from data sets in a chemically meaningful way.  
        Returns estimated contributions of fragments to the investigated property of compounds from a data set and can estimate contribution of different physicochemical factors as well.
        
        #### Features
        
        1. Easy to use straightforward workflow with GUI.
        2. Automatic model building and cross-validation.
        3. Build models for imbalanced data set using the multiple oversampling approach.
        4. Prediction with built models.
        5. Several fragmentation schemes to compute fragment contributions of:
          - common functional groups and rings;  
          - Murcko scaffolds;  
          - user-defined fragments;  
          - automatically generated fragments (based on SMARTS pattern matching broken bonds);  
          - per atom fragmentation.
        
        #### Visualization and analysis of results
        
        1. Built-in visualization.
        2. rspci - R package for custom visualization and analysis (https://github.com/DrrDom/rspci)
        3. Online tool for visualization, plot customization and figure downloading (http://158.194.101.252:3838/spci-vis/). Demo version is here (http://158.194.101.252:3838/spci-vis-demo/)
        4. Per atom contributions can be visualized with RDKit similarity maps.
        #### Manual
        
        The short manual is included.
        
        #### Citation
        
        1.	Polishchuk, P. G.; Kuz'min, V. E.; Artemenko, A. G.; Muratov, E. N., Universal Approach for Structural Interpretation of Qsar/Qspr Models. Mol. Inf. 2013, 32, 843-853 - http://dx.doi.org/10.1002/minf.201300029 - structural interpretation.
        2.	Polishchuk, P.; Tinkov, O.; Khristova, T.; Ognichenko, L.; Kosinskaya, A.; Varnek, A.; Kuz’min, V., Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis. J. Chem. Inf. Model. 2016, 56, 1455-1469 - http://dx.doi.org/10.1021/acs.jcim.6b00371 - integrated structural and physicochemical interpretation.
        
        #### Home page
        
        http://qsar4u.com/pages/sirms_qsar.php
        
        #### License
        
        LGPLv3
        
        #### What's new
        
        1.0.0 (03.07.2018)
        - RDKit is used as a backend instead of Indigo
        - multiple undersampling was implemented
        - changed default descriptors, that make this version incompatible with previous models and vice versa.
        - updated sirms descriptors
        - many small fixes and improvements
        
        1.1.0 (07.02.2021)
        - added support of RDKit descriptors
        - added per atom fragmentation
        - reorganized as a Python package
        - console scripts have prefix spci_*
        
        1.1.1 (23.03.2021)
        - changed license to LGPLv3
        - fixed arguments in scpi_descriptors
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: rdkit
