SAScoreFilter.cc File Reference

A filter to calculate the Novartis Sythetic Accesibility score using RDKit. More...

#include <protocols/drug_design/SAScoreFilter.hh>
#include <protocols/drug_design/SAScoreFilterCreator.hh>
#include <core/chemical/rdkit/RestypeToRDMol.hh>
#include <core/chemical/rdkit/util.hh>
#include <protocols/filters/Filter.hh>
#include <core/pose/Pose.hh>
#include <core/pose/selection.hh>
#include <protocols/moves/Mover.hh>
#include <utility/tag/Tag.hh>
#include <basic/datacache/DataMap.hh>
#include <core/conformation/Residue.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>
#include <utility/io/izstream.hh>
#include <basic/database/open.hh>
#include <utility/tag/XMLSchemaGeneration.hh>
#include <protocols/filters/filter_schemas.hh>
#include <map>
#include <cmath>
#include <rdkit/GraphMol/ROMol.h>
#include <rdkit/GraphMol/RingInfo.h>
#include <rdkit/GraphMol/Fingerprints/MorganFingerprints.h>
#include <rdkit/GraphMol/MolOps.h>
#include <rdkit/GraphMol/AtomIterators.h>
#include <rdkit/DataStructs/SparseIntVect.h>

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::drug_design

Functions
static basic::Tracer	protocols::drug_design::TR ("protocols.drug_design.SAScoreFilter")

Detailed Description

A filter to calculate the Novartis Sythetic Accesibility score using RDKit.

Author

Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)