Download Alvascience alvaMolecule 2.0.2 visualise and analyse molecular dataset
alvaMolecule software a product of the alvascience company with crack and license that visualise, analyse, curate and standardize your molecular dataset. A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability.
alvaMolecule is conceived as a molecular worksheet where molecular datasets can be visualised both as a molecule grid or as a spreadsheet; additional data provided within SMILES and MDL files is automatically imported and can be used, together with the calculated descriptors and physicochemical properties, to sort and filter the molecular dataset.
Molecule structure curation
alvaMolecule provides 10 predefined checkers that can help the identification of erroneous structure or for filtering specific structural features:
- Multiple structures
- Unusual valence atoms
- Covalent/Ionic bonds
- Total charge
- Isotopes
- Charged atoms
- No carbon atoms
- Non-standard atoms (H,B,C,N,O,P,S,F,Cl,Br,I)
- Aromaticity
- Radical atoms
Molecule structure standardization
alvaMolecule provides 16 predefined standardizers that can be used to fix erroneous representation of molecules, to remove specific features from molecules or to standardize specific structural features:
- Convert unusual covalent bonds to ionic bonds
- Add charge to quaternary nitrogens
- Remove exceeding hydrogens
- Add missing hydrogens
- Remove monoatomic fragments
- Retain biggest fragment
- Standardize nitro groups (-N(=O)=O)
- Standardize nitro groups (-[N+][O-]=O)
- Standardize azide groups
- Standardize diazo groups
- Clear isotopes
- Clear chirality
- Clear bond directions
- Remove radicals
- Neutraize atoms
- Neutralize molecules
Alvascience alvaMolecule software details:
- Supported operating systems: Windows x64
- File Size: 25 MB
- Crack: Full Crack
- License type: single user and lifetime
