public static UInt_Vect GetFeatureInvariants(ROMol mol)
{
var invars = new UInt_Vect((int)mol.getNumAtoms());
RDKFuncs.getFeatureInvariants(mol, invars);
return(invars);
}
public static UInt_Vect GetConnectivityInvariants(ROMol mol, bool includeRingMembership)
{
var invars = new UInt_Vect((int)mol.getNumAtoms());
RDKFuncs.getConnectivityInvariants(mol, invars, includeRingMembership);
return(invars);
}
public static ExplicitBitVect RDKFingerprint(ROMol mol,
int minPath = 1, int maxPath = 7, int fpSize = 2048, int nBitsPerHash = 2,
bool useHs = true, double tgtDensity = 0, int minSize = 128, bool branchedPaths = true,
bool useBondOrder = true, UInt_Vect atomInvariants = null, UInt_Vect fromAtoms = null,
SWIGTYPE_p_std__vectorT_std__vectorT_uint32_t_t_t atomBits = null,
SWIGTYPE_p_std__mapT_unsigned_int_std__vectorT_std__vectorT_int_t_t_std__lessT_unsigned_int_t_t bitInfo = null)
{
return(RDKFuncs.RDKFingerprintMol(mol, (uint)minPath, (uint)maxPath, (uint)fpSize, (uint)nBitsPerHash, useHs, tgtDensity, (uint)minSize, branchedPaths, useBondOrder, atomInvariants, fromAtoms, atomBits, bitInfo));
}
public static ExplicitBitVect GetMorganFingerprintAsBitVect(ROMol mol, int radius, int nBits = 2048, UInt_Vect invariants = null, UInt_Vect fromAtoms = null, bool useChirality = false, bool useBondTypes = true, bool onlyNonzeroInvariants = false, BitInfoMap atomsSettingBits = null)
{
if (invariants == null)
{
invariants = new UInt_Vect(0);
}
if (fromAtoms == null)
{
fromAtoms = new UInt_Vect(0);
}
return(RDKFuncs.getMorganFingerprintAsBitVect(mol, (uint)radius, (uint)nBits, invariants, fromAtoms, useChirality, useBondTypes, onlyNonzeroInvariants, atomsSettingBits));
}
public static SparseIntVectu32 GetMorganFingerprint(ROMol mol, int radius, UInt_Vect invariants = null, UInt_Vect fromAtoms = null, bool useChirality = false, bool useBondTypes = true, bool onlyNonzeroInvariants = false, bool useCounts = true, BitInfoMap atomsSettingBits = null)
{
if (invariants == null)
{
invariants = new UInt_Vect(0);
}
if (fromAtoms == null)
{
fromAtoms = new UInt_Vect(0);
}
return(RDKFuncs.MorganFingerprintMol(mol, (uint)radius, invariants, fromAtoms, useChirality, useBondTypes, useCounts, onlyNonzeroInvariants, atomsSettingBits));
}
//
// rdmolops
//
public static void AddHs(RWMol mol, bool explicitOnly = false, bool addCoords = false,
UInt_Vect onlyOnAtoms = null, bool addResidueInfo = false)
{
RDKFuncs.addHs(mol, explicitOnly, addCoords, onlyOnAtoms, addResidueInfo);
}
public static ROMol RenumberAtoms(ROMol mol, UInt_Vect newOrder)
{
return(RDKFuncs.renumberAtoms(mol, newOrder));
}
public static ExplicitBitVect PatternFingerprint(ROMol mol,
int fpSize = 2048, UInt_Vect atomCounts = null, ExplicitBitVect setOnlyBits = null)
{
return(RDKFuncs.PatternFingerprintMol(mol, (uint)fpSize, atomCounts, setOnlyBits));
}
public static ExplicitBitVect LayeredFingerprint(ROMol mol,
LayerFlags layerFlags = (LayerFlags)(-1), int minPath = 1, int maxPath = 7, int fpSize = 2048,
UInt_Vect atomCounts = null, ExplicitBitVect setOnlyBits = null, bool branchedPaths = true, UInt_Vect fromAtoms = null)
{
return(RDKFuncs.LayeredFingerprintMol(mol, (uint)layerFlags, (uint)minPath, (uint)maxPath, (uint)fpSize, atomCounts, setOnlyBits, branchedPaths, fromAtoms));
}
public static void SetDash(this MolDraw2D view, UInt_Vect dash) => view.setDash(dash);
public static int CalcNumBridgeheadAtoms(ROMol mol, UInt_Vect atoms = null) => (int)RDKFuncs.calcNumBridgeheadAtoms(mol, atoms);
public static SparseIntVect64 GetTopologicalTorsionFingerprint(ROMol mol, int targetSize = 4, UInt_Vect fromAtoms = null, UInt_Vect ignoreAtoms = null, UInt_Vect atomInvariants = null, bool includeChirality = false) => RDKFuncs.getTopologicalTorsionFingerprint(mol, (uint)targetSize, fromAtoms, ignoreAtoms, atomInvariants, includeChirality);
public static ExplicitBitVect GetHashedTopologicalTorsionFingerprintAsBitVect(ROMol mol, int nBits = 2048, int targetSize = 4, UInt_Vect fromAtoms = null, UInt_Vect ignoreAtoms = null, UInt_Vect atomInvariants = null, int nBitsPerEntry = 4, bool includeChirality = false) => RDKFuncs.getHashedTopologicalTorsionFingerprintAsBitVect(mol, (uint)nBits, (uint)targetSize, fromAtoms, ignoreAtoms, atomInvariants, (uint)nBitsPerEntry, includeChirality);
public static ExplicitBitVect GetHashedAtomPairFingerprintAsBitVect(ROMol mol, int nBits = 2048, int minLength = 1, int maxLength = 30, UInt_Vect fromAtoms = null, UInt_Vect ignoreAtoms = null, UInt_Vect atomInvariants = null, int nBitsPerEntry = 4, bool includeChirality = false, bool use2D = true, int confId = -1) => RDKFuncs.getHashedAtomPairFingerprintAsBitVect(mol, (uint)nBits, (uint)minLength, (uint)maxLength, fromAtoms, ignoreAtoms, atomInvariants, (uint)nBitsPerEntry, includeChirality, use2D, confId);
public static SparseIntVect32 GetAtomPairFingerprint(ROMol mol, int minLength = 1, int maxLength = 30, UInt_Vect fromAtoms = null, UInt_Vect ignoreAtoms = null, UInt_Vect atomInvariants = null, bool includeChirality = false, bool use2D = true, int confId = -1) => RDKFuncs.getAtomPairFingerprint(mol, (uint)minLength, (uint)maxLength, fromAtoms, ignoreAtoms, atomInvariants, includeChirality, use2D, confId);
public static int CalcNumSpiroAtoms(ROMol mol, UInt_Vect atoms = null) => (int)RDKFuncs.calcNumSpiroAtoms(mol, atoms);
