molview_messages.standards library

Classes

CanonicalSmiles
Canonical SMILES
CasRN
CAS Registry Number
Complexity
Complexity using the Bertz/Hendrickson/Ihlenfeldt formula
ElecticalCharge
Electrical charge
ExactMass
Exact mass
HBondAcceptorCount
Number of hydrogen bond acceptors
HBondDonorCount
Number of hydrogen bond donors
InChI
Overview [...]
InChIKey
InChIKey
IsomericSmiles
Isomeric SMILES
IupacName
IUPAC name
MolecularFormula
Some common molecular properties. This list is based on the properties provided by PubChem, see: https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST.html Molecular formula
MolecularWeight
Molecular weight
MonoisotopicMass
Monoisotopic mass
PdbId
Protein Data Bank identifier code
RotatableBondCount
Number of rotatable bonds
TPSA
Topological Polar Surface Area
XLogP
XLogP

Constants

entityCompound → const String
Chemical compounds
'Compound'
entityMolecule → const String
All molecules
'Molecule'
entityProtein → const String
Proteins and other biological macro-molecules. Protein complexes are not included in this category.
'Protein'
entitySubstance → const String
Substances, in particular biological substance samples and their chemical composition.
'Substance'
nullKey → const String
A null key or value data class can be used to mark it as empty. Null key data class
'Null'
nullValue → const String
Null value data class
'Null'