CHEM.Annotation.ChemicalAnnotators

Module ChemicalAnnotators

Classes

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ChemicalIDAnnotator
Given an OEMolBase, return the chemical_id corresponding to it.

CanSmilesAnnotator
Generate the canonical smiles for the OEMolBase

IsoSmilesAnnotator
Generate the isomeric SMILES for the OEMolBase.

MolecularFormulaAnnotator
Generate a molecular formula string for the OEMolBase.

NameAnnotator
Systematically determine a name for the OEMolBase if possible.

FingerprintAnnotator
Calculate the fingerprint string for a molecule.

MolecularWeightAnnotator
Calculate the OEMolBase's weight in daltons.

HBondDonorAnnotator
Calculate the number of Lipinski H-bond donors: Hydrogens attached to Oxygen or Nitrogen.

HBondAcceptorAnnotator
Calculate the number of Lipinski H-bond acceptors: Just the sum of Oxygens and Nitrogens.

ChemaxonLogPAnnotator
Estimate the chemical's logP octanol / water partition coefficient

XLogPAnnotator
Estimate the chemical's logP octanol / water partition coefficient based on the xLogP program.

RigidSegmentAnnotator
Determine the number of rigid segments.

SolubilityAnnotator
Predicts the solubility using kSOL.

MeltingPointAnnotator
Predicts the melting point using kMELT.

LogPAnnotator
Predicts the logP coefficient using kLOGP.

EnthalpyAnnotator
Predicts the enthalpy (heat) of formation for the molecule, based on linear regression of simple tree, ring and aromaticity features for now.

OEFilterAnnotator
Determine if the OEMolBase passes some set of standard OpenEye filter criteria.

AtomBondCountAnnotator
Collect multiple and various atom counts for the input OEMolBase.

ZapAnnotator
Collect the results calculated by the Zap solvation module for the input OEMolBase.

InChiAnnotator
Determine the InChi string given an OEMolBase, the IUPAC defined chemical identifier standard.

Functions

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callBySmiles(annotator, smiles)
Convenience method, mostly to facilitate testing.

main(argv)
Main method, callable from command-line

Variables

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AnnotatorsByColumn = dict()

annotator = InChiAnnotator()

Function Details

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callBySmiles(annotator, smiles)

Convenience method, mostly to facilitate testing. If supply a SMILES string as parameter, then auto-convert it into a molecule object and call the standard values method.