CHEM.PTML Laboratory
Molecular Descriptors Calculation for SMILES
Atom types
Atoms properties
All atoms
Saturated C
Unsaturated C
Halogen
Heteroatoms
Heteroatoms not Halogens
Number of Valence Electrons (Zv)
Vand der Waals Volume (Vvdw)
Sanderson Electronegativity (χ)
Atomic Polarizability (α)
Electron Affinity (EA)
None
Descriptors
Means
Singular
Option 1:
Upload smiles file with multiple reactions
(example)
.. Be aware, max size allowed 100 KB (*.csv or *.txt file)
For special necesities beyond this limit contact web server administrator, please.
OR
Option 2:
Paste here SMILE codes
(example)
. Aprox. up to 100 molecules with 50 atoms
Please, if you need to process a larger set use upload option "From txt file" (top panel).
SMILES inserted
Format
Label1 (without commas);SMILE [Enter]
Label2 (without commas);SMILE [Enter]
Example
MOL1;CCCC
MOL2;CCC=CNCl
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