Constants

entityCompound → dynamic

Chemical compounds

'Compound'
entityMolecule → dynamic

All molecules

'Molecule'
entityProtein → dynamic

Proteins and other biological macro-molecules. Protein complexes are not included in this category.

'Protein'
entitySubstance → dynamic

Substances, in particular biological substance samples and their chemical composition.

'Substance'
nullKey → dynamic

A null key or value data class can be used to mark it as empty. Null key data class

'Null'
nullValue → dynamic

Null value data class

'Null'

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