OEModels Examples

The following table lists the currently available OEModels examples:

Program

Description

docking

Building ROCS Query Model

Building ROCS Query Model

The following code example shows how to create a ROCS query model from a set of known ligands in their binding modes. The input ligands should be prepared by aligning the protein crystal structures.

See also

Listing 1: Building ROCS Query Model

/* 
(C) 2022 Cadence Design Systems, Inc. (Cadence) 
All rights reserved.
TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
provided to current licensees or subscribers of Cadence products or
SaaS offerings (each a "Customer").
Customer is hereby permitted to use, copy, and modify the Sample Code,
subject to these terms. Cadence claims no rights to Customer's
modifications. Modification of Sample Code is at Customer's sole and
exclusive risk. Sample Code may require Customer to have a then
current license or subscription to the applicable Cadence offering.
THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall Cadence be
liable for any damages or liability in connection with the Sample Code
or its use.
*/
#include "openeye.h"
#include "oesystem.h"
#include "oechem.h"
#include "oeshape.h"
#include "oedocking.h"


int main(int argc, char** argv)
{
  OEModels::OEROCSQueryModelOptions buildOpts;
  OEChem::OESimpleAppOptions opts(buildOpts, "ROCSQueryModel", OEChem::OEFileStringType::DU, "sq");
  if (OESystem::OEConfigureOpts(opts, argc, argv, false) == OESystem::OEOptsConfigureStatus::Help)
    return 0;

  buildOpts.UpdateValues(opts);

  OEPlatform::oeifstream ifs;
  if (!ifs.open(opts.GetInFile()))
    OESystem::OEThrow.Fatal("Unable to open %s for reading", opts.GetInFile().c_str());

  OEPlatform::oeofstream ofs;
  if (!ofs.open(opts.GetOutFile()))
    OESystem::OEThrow.Fatal("Unable to open %s for writing", opts.GetOutFile().c_str());


  OEModels::OEROCSQueryModelBuilder builder(buildOpts);
  builder.SetLigands(ifs);

  OESystem::OEIter<OEShape::OEShapeQuery> query = builder.Build();
  for (; query; ++query)
    OEShape::OEWriteShapeQuery(ofs, query);

  return 0;
}

Download code

RocsQueryModelBuilder.cpp