Search Results for "xml mapping tool"

Chem-Parser is an intuitive and efficient utility designed to streamline the data curation process for QSAR (Quantitative Structure–Activity Relationship) modeling and cheminformatics workflows. This versatile tool allows users to draw chemical structures, parse multiple SMILES strings, and automatically populate a structured table with associated compound names and custom-defined value tags such as biological activity or physicochemical properties. By enabling rapid structure-to-data mapping, Chem-Parser significantly reduces manual effort in dataset preparation, ensuring consistency and accuracy across large compound libraries. ...

Raman Tool Set has been developed as a user-friendly free software for processing and analysis of Raman spectra and spectroscopy data. RamanToolSet offers the following functions for processing: - scaling spectra - offset spectra - cut spectra - averaging spectra - smoothing spectra - normalizing spectra - background subtraction - polynomial subtraction The following analytical tools have been implemented: - Principal Component Analysis (PCA) - Clustering analysis - Extended Multiplicative Signal Correction (EMSC) analysis The following mapping tools have been implemented: - Producing single spectra files from Renishaw, Witec and Horiba mapping files (.txt) - Mapping the single spectra so imported from Renishaw, Witec or Horiba files - PCA is performed over mapping spectra and PCA-Scores are mapped - ICA is performed over mapping spectra and ICA-coefficients are mapped - Clustering analysis is performed over mapping spectra and Clusters are mapped

Effectopedia is open knowledge aggregation and collaboration tool that provides a means of describing adverse outcome pathways in encyclopedic manner.

AutoMap takes a series of poses obtained from molecular docking and applies the site, epitope and conformational mapping techniques to the poses to select likely ligand binding modes.

Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...

runsbml - Pathway Simulation Tool emulates the dynamics of biological pathways by calculating concentrations of biochemical compounds at different times and conditions.