Macs in Chemistry

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alvaMolecule updated

Alvascience have just released an update to alvaMolecule


Here is the list of the main changes of alvaMolecule:

  • Import XYZ cartesian coordinates format (*.xyz)
  • Export dataset as Excel file (*.xlsx)
  • Delete molecules
  • Find molecular structures in Google Patents/Scholar
  • Molecule grid: filter molecules by substructure (SMARTS)
  • Molecule grid: column value can be set as footer of a molecule cell
  • Charts: added molecule hint on charts
  • Charts: added context menu to save data of charts
  • Charts: added 'Lasso selection'
  • Highlight substructures (SMARTS)
  • Highlight Bemis-Murcko features
  • Standardizers: standardize nitro group as [N+]([O-](=O))
  • Standardizers: remove radicals preserving usual valence
  • Standardizers: neutralize atoms
  • Standardizers: neutralize molecule
  • Standardizers: custom standardizer with SMIRKS
  • Checkers: modified the non-standard atom set which now includes the following atoms: H, B, C, N, O, P, S, F, Cl, Br, I
  • Duplicate analysis: identify duplicated structures
  • Duplicate analysis: automatically delete duplicated structures
  • Duplicate analysis: identify molecules with the same value for a specific column
  • Scaffold analysis: identify the Bemis-Murcko scaffolds

alvaMolecule is free for academic and non-commercial use.

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