MotiveValidator:Technical details

This is help for version 1.0.13.12.3 or newer. The help text for other versions be viewed using the --help command when running the application.

Running the Service

The service can be executed using the command (latest .NET Framework required):

WebChemistry.MotiveValidator.Service.exe workingFolder configuration.json

In Linux (where available) and MacOS, the latest version the Mono Framework (http://mono-project.com/) must be used to run the application:

mono WebChemistry.MotiveValidator.Service.exe workingFolder configuration.json

To run the application, OpenBabel 2.3.2 must be installed. The application was only tested in Windows (.NET) environment and might require further configuration on Linux/MacOS due to the OpenBabel requirement.

Configuration

The configuration is specified using the JSON format.

Configuration Example

This is the general shape of the JSON input configuration.

{
  "ValidationType": "Model",
  "InputFolder": "./MAN",
  "ModelsFolder": "./MAN_Models",
  "SummaryOnly": false
}

There has to be exactly one configuration file for each validation run. Every value, as well as settings' names, is surrounded in quotation marks (" " or ' '). Backslashes (\) have to be escaped (\\). File system paths can be absolute as well as relative (/ works as well in paths).

Attributes

• ValidationType [ ValidationTypes ], Default value = "Model"

Type of the validation.

• InputFolder [ String ]

Folder with the input data.

• ModelsFolder [ String ]

Folder with models in PDB (and SD/SDF/MOL for bonds) format.

• SummaryOnly [ Boolean ], Default value = false

Determines whether to compute only the summary file and not files with motifs.

Descriptions

ValidationTypes

• Model

Analyzes the input biomolecule fragments (motifs) against the provided model using the ModelFilename attribute.

• Sugars

Automatically identifies and analyzes sugars inside the input biomolecules (with models from the ModelsFolder attribute).

• CustomModels

Automatically identifies and validates input models.

Output Description

General Structure

• [WorkingDirectory] - Working directory of the application.

• result - Contains the result of the computation.

log.txt - Contains the console output of the application.

status.json - Contains general information of the computation (running time, version, etc.).

MotiveValidator Specific Structure

• result - Folder with computation result.

result.zip - A zip archive with compressed result.

index.csv - File that contains complete information about the result of validation of each motif in a compressed manner.

index.json - File that contains complete information about the result of validation of each motif, as well as list of warnings and errors, list of general errors, number of validated motifs, validation type and MotiveValidator version.

general_errors.csv - File that contains list of general errors.

• [3-letter residue code] - A folder for each input model.

• matched - Folder that contains pairs of validated motif and aligned model, both in PDB format.
• mols - Folder that contains validated motifs in mol format.
• motifs - Folder that contains validated motifs in PDB format.

errors.csv - File that contains list of errors.

chirality.csv - File that contains summary information about chirality problems among validated motifs.

pairing.csv - File that contains pairing matrix of motifs' atoms versus model's atoms.

summary.json - File that contains rich summary of each single validation run.

[3-letter residue code]_model.mol - Mol file that contains the model.

[3-letter residue code]_model.pdb - PDB file that contains the model.

warnings.csv - File that contains list of warnings.

Specific File Descriptions

This section contains detailed descriptions of selected specific files.

index.csv

Contains complete information about the result of validation of each motif in a compressed manner.

The CSV file contains these columns:

• ModelName [ String ]

Residue name of the model.

• Id [ String ]

Name of the validated motif without extension.

• MainResidue [ String ]

Name and number of main residue of validated motif

• ResidueCount [ Number ]

Number of residues present in validated motif file

• Residues [ String ]

List of residues present in this motif file. List entries are separated by ;.

• MissingAtomCount [ Number ]

Number of atoms that are lacking in validated motif.

• MissingRingCount [ Number ]

Number of rings (chemical cycles) that are lacking in validated motif.

• NameMismatchCount [ Number ]

Number of motif's atoms that are incorrectly named in the sense of alignment with the model.

• ChiralityMismatchCount [ Number ]

Number of chiral atoms in validated motif that have different ligand position from the model.

• SubstitutionCount [ Number ]

Number of atoms in validated motif that have been substituted with other element.

• WrongBondCount [ Number ]

Number of wrong bonds. Currently unused.

• InternalBabelBondDiscrepancy [ Number ]

Signals whether the OpenBabel bond(s) differ from the internally computed ones.

• MissingAtoms [ String ]

List of atoms from validated motif that are considered missing. Each entry of this list consists of atom name, atom element and index of atom from the model that does not have its counterpart in this motif.

• MissingRings [ String ]

List of rings from validated motif that are considered missing. Each entry of this list consists of a sequence of atoms that comprise the missing ring and an integer that signifies number of missing rings of each composition (ex. CCCCO*1 means one missing ring of composition CCCCO).

• NameMismatches [ String ]

List of atoms from this validated motif which have been paired to a differently named atoms from the model. Each entry of this list consists of motif atom specifications (name, element and index), a separator (->) and paired model atom specifications (name, element and index).

• ForeignAtoms [ String ]

List of atoms in this validated motif that do not belong there. Each entry of this list consists of model atom specifications (name, element and index), a separator (->), paired motif atom specifications (name, element and index), separator (,) and specifications of the foreign atom (name, index and residue chain identifier).

• Substitutions [ String ]

List of atoms with different element symbols from the model structure (ie. O substituted by N).

• ChiralityMismatches [ String ]

List of chiral atoms from this validated motif that differ in spatial composition of connected atom(s) from paired chiral atoms of the model. Each entry of this list consists of model atom specifications (name, element and index), a separator (->) and paired motif atom specifications (name, element and index).

• WrongBonds (ModelFrom-ModelTo:Motive:Exp/Got) [ String ]

Wrong Bonds. Currently unused.

• ModelRmsd [ Number ]

Root mean square deviation of atomic positions (RMSD) value of the model-motif alignment.

index.json

File that contains complete information about the result of validation of each motif, as well as list of warnings and errors, list of general errors, number of validated motifs, validation type and MotiveValidator version. This file is used to display the data in the web UI.

In .NET languages, the file can be parsed into the type WebChemistry.MotiveValidator.DataModel.ValidationResult from the library 'WebChemistry.MotiveValidator.DataModel' using the Newtonsoft.Json or similar library. Other straightforward analysis tool for this file is JavaScript (for example in browser or using Node.js).