alvaMolecule updated
23 09 22 - Filed in: Cheminformatics
Alvascience have just released an update to alvaMolecule https://www.alvascience.com/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.
blog comments powered by Disqus