Macs in Chemistry

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Version 2.0.0 of alvaDesc released

 

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We are happy to inform you that we have just released the version 2.0.0 of alvaDesc.

3Dplot

Here is the list of the main changes:

  • the descriptors can be explored using a spreadsheet-like table with sorting and filtering capabilities
  • PCA data can be exported to tab-separated text files
  • in addition to PCA, the t-SNE algorithm can be used for dimensionality reduction
  • the 'Lasso selection' can be used to select molecules in all charts many 3D descriptors (e.g., 3D Atom Pairs) can be calculated on molecule having 3D coordinates only on the molecular skeleton (i.e., having no 3D coordinates for H atoms)
  • if needed, the partial charges are calculated using the Gasteigers "Partial Equalization of Orbital Electronegativity" (PEOE)

There is a review of alvaDesc here.


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