Logiciels développés


Download the ISIDA/Package tools

If you wish to use one or more of our tools, please fill the form available here and we will gladly send you the latest versions of our developments.

ISIDA/S4MPLE

Distribution of the x86_64 single-CPU version of the sampling and docking program S4MPLE, including User guide, Force field data, scripts and tools for ligand preparation, supplementary benchmarking data.

ISIDA/libsvm-GAconfig

The software distribution libsvm-GAconfig proposes an evolutionary tuning of optimal operational parameters for the libsvm Support Vector Machine tool, such as to produce top quality SVM regression or classification models,

ISIDA/Fragmentor

The ISIDA Fragmentor2014 software permits the calculation of Substructural Molecular Fragments (SMF) as well as ISIDA Property-Labelled Fragments (IPLF) descriptors.

ISIDA/EdChemS

Chemical editor. Windows 32 bits. In collaboration with Dr. Vitaly Solov’ev (Website)

ISIDA/EdiSDF

Visualisation, management and edition of SDF molecular files. Windows 32 bits. In collaboration with Dr. Vitaly Solov’ev (Website)

ISIDA/QSPR ModelBuilder

A complete set of multi-linear regeression tools including variable selections, data transformations, validations, visalisations and more... (Windows 32 bits). In collaboration with Dr. Vitaly Solov’ev (Website)

ISIDA/ModelAnalyzer

ModelAnalyzerC

This software uses a text file containing predictions of a classification models. The text file shall be organized as follows :

  • if a line starts with a "#", it is a command or a comment if it is not interpreted
  • possible commands are :
    • #SDF sdfile.sdf
    • #Classes  : the number of classes of the classifications problem. For a binary classification, this number is 2.
    • #Predictions  : the number of column containing classification outputs. If only the file concerns only one model, the number value is 1.
    • #Weights ... : This line contains an array of values, at least one per classification outputs. These values are used to weight the vote of classification models for a vote.
  • A data lines shall be structures as follows :
    • First column is the ID of the sample
    • Second column, the reference/experimental value
    • Next #Predictions columns are the actual class assignments by the model
    • Next #Predictions columns are real values interpreted as a confidence score of the class assignment. One value per model.

If an SDF is provided, the compounds are supposed to follow the same order in the SDF file as referenced by the IDs. The ID of the first molecule shall be 1 and so on.

The software supports files ".out" which are expected to be Weka outputs containing class assignment for each instances in CSV format.


ModelAnalyzerR

This software uses a text file containing predictions of a regression models. The text file shall be organized as follows :

  • if a line starts with a "#", it is a command or a comment if it is not interpreted
  • possible commands are :
    • #SDF sdfile.sdf
    • #Predictions  : the number of column containing classification outputs. If only the file concerns only one model, the number value is 1.
    • #Weights ... : This line contains an array of values, at least one per classification outputs. These values are used to weight the vote of classification models for a vote.
  • A data lines shall be structures as follows :
    • First column is the ID of the sample
    • Second column, the reference/experimental value
    • Next #Predictions columns are the actual estimates of the model
    • Next #Predictions columns are real values interpreted as a confidence score of the estimates. One value per model.

If an SDF is provided, the compounds are supposed to follow the same order in the SDF file as referenced by the IDs. The ID of the first molecule shall be 1 and so on.

The software supports files ".out" which are expected to be Weka outputs containing estimates for each instances in CSV format.

ISIDA/ColorAtom

A terminal interface for property driven atom coloration. ColorAtom uses a QSAR model based on ISIDA descriptors to produce a chemical structure where each atom bears an atomic contribution of the value calculated by the QSAR model.

ISIDA/GTM

This software is used to generate GTM (Generative Topographic Maps) models, visualize them and evaluate their quality.

ISIDA/SOMView

A Software to visualize and analyze Kohonen maps of chemical spaces.