chemfp.openeye_types module¶
This module should not be imported directly.
It contains internal implementation details of OEChem/OEGraphSim fingerprint generation.
This module is included in the documentation because parts of this module are returned to the user, and are part of the public API.
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class
chemfp.openeye_types.
OpenEyeMACCSFingerprintType_v2
(fingerprint_kwargs)¶ Bases:
chemfp.types.NoFingerprintParametersMixin
,chemfp.openeye_types.FixedSizeFingerprint
OEGraphSim implementation of the 166 MACCS keys, version 2
See https://docs.eyesopen.com/toolkits/cpp/graphsimtk/fingerprint.html#maccs .
The OpenEye-MACCS166/2
FingerprintType
has no parameters.This corresponds to GraphSim version ‘2.0.0’.
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name
= 'OpenEye-MACCS166/2'¶
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num_bits
= 166¶
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class
chemfp.openeye_types.
OpenEyeMACCSFingerprintType_v3
(fingerprint_kwargs)¶ Bases:
chemfp.types.NoFingerprintParametersMixin
,chemfp.openeye_types.FixedSizeFingerprint
OEGraphSim implementation of the 166 MACCS keys, version 3
See https://docs.eyesopen.com/toolkits/cpp/graphsimtk/fingerprint.html#maccs .
The OpenEye-MACCS166/3
FingerprintType
has no parameters.This corresponds to GraphSim version ‘2.2.0’, with fixes for bits 91 and 92.
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name
= 'OpenEye-MACCS166/3'¶
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num_bits
= 166¶
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class
chemfp.openeye_types.
OpenEyePathFingerprintType_v2
(fingerprint_kwargs)¶ Bases:
chemfp.openeye_types.VariableSizeFingerprint
OEGraphSim fingerprint based on path-based enumeration, version 2
See https://docs.eyesopen.com/toolkits/cpp/graphsimtk/fingerprint.html#section-fingerprint-path
The OpenEye-Path/2
FingerprintType
parameters are:- numbits - the number of bits in the fingerprint (default: 4096)
- minbonds - the minimum number of bonds (default: 0)
- maxbonds - the maximum number of bonds (default: 5)
- atype - the atom type (default: “Default”)
- btype - the bond type (default: “Default”)
The atype is either 0 or a ‘|’ separated string containing one or more of the following: Aromaticity, AtomicNumber, Chiral, EqHBondAcceptor, EqHBondDonor, EqHalogen, FormalCharge, HCount, HvyDegree, Hybridization, InRing, EqAromatic,
The btype is either 0 or a ‘|’ separated string containing one or more of the following: BondOrder, Chiral, InRing.
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name
= 'OpenEye-Path/2'¶
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class
chemfp.openeye_types.
OpenEyeCircularFingerprintType_v2
(fingerprint_kwargs)¶ Bases:
chemfp.openeye_types.VariableSizeFingerprint
OEGraphSim fingerprint based on circular fingerprints around heavy atoms, version 2
See https://docs.eyesopen.com/toolkits/cpp/graphsimtk/fingerprint.html#section-fingerprint-circular
The OpenEye-Circular/2
FingerprintType
parameters are:- numbits - the number of bits in the fingerprint (default: 4096)
- minradius - the minimum radius (default: 0)
- maxradius - the maximum radius (default: 5)
- atype - the atom type (default: “Default”)
- btype - the bond type (default: “Default”)
The atype is either 0 or a ‘|’ separated string containing one or more of the following: Aromaticity, AtomicNumber, Chiral, EqHBondAcceptor, EqHBondDonor, EqHalogen, FormalCharge, HCount, HvyDegree, Hybridization, InRing, EqAromatic,
The btype is either 0 or a ‘|’ separated string containing one or more of the following: BondOrder, Chiral, InRing.
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name
= 'OpenEye-Circular/2'¶
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class
chemfp.openeye_types.
OpenEyeTreeFingerprintType_v2
(fingerprint_kwargs)¶ Bases:
chemfp.openeye_types.VariableSizeFingerprint
OEGraphSim fingerprint based on tree fingerprints, version 2
See https://docs.eyesopen.com/toolkits/cpp/graphsimtk/fingerprint.html#section-fingerprint-tree
The OpenEye-Tree/2
FingerprintType
parameters are:- numbits - the number of bits in the fingerprint (default: 4096)
- minbonds - minimum number of bonds in the tree
- maxbonds - maximum number of bonds in the tree
- atype - the atom type (default: “Default”)
- btype - the bond type (default: “Default”)
The atype is either 0 or a ‘|’ separated string containing one or more of the following: Aromaticity, AtomicNumber, Chiral, EqHBondAcceptor, EqHBondDonor, EqHalogen, FormalCharge, HCount, HvyDegree, Hybridization, InRing, EqAromatic,
The btype is either 0 or a ‘|’ separated string containing one or more of the following: BondOrder, Chiral, InRing.
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name
= 'OpenEye-Tree/2'¶
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class
chemfp.openeye_types.
OpenEyeMoleculeScreenFingerprintType_v1
(fingerprint_kwargs)¶ Bases:
chemfp.types.NoFingerprintParametersMixin
,chemfp.openeye_types.FixedSizeFingerprint
OEChem molecule screen using OESubSearchScreenType::Molecule
See https://docs.eyesopen.com/toolkits/cpp/oechemtk/OEChemClasses/OESubSearchScreen.html This OpenEyeMoleculeScreenFingerprintType_v1
FingerprintType
takes no parameters. Calling the fingerprinter with a QMol returns the query screen, calling with an OEMol returns a target screen.-
name
= 'OpenEye-MoleculeScreen/1'¶
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num_bits
= 896¶
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class
chemfp.openeye_types.
OpenEyeSMARTSScreenFingerprintType_v1
(fingerprint_kwargs)¶ Bases:
chemfp.types.NoFingerprintParametersMixin
,chemfp.openeye_types.FixedSizeFingerprint
OEChem SMARTS screen using OESubSearchScreenType::SMARTS
See https://docs.eyesopen.com/toolkits/cpp/oechemtk/OEChemClasses/OESubSearchScreen.html This OpenEyeSMARTSScreenFingerprintType_v1
FingerprintType
takes no parameters. Calling the fingerprinter with a QMol returns the query screen, calling with an OEMol returns a target screen.-
name
= 'OpenEye-SMARTSScreen/1'¶
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num_bits
= 896¶
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class
chemfp.openeye_types.
OpenEyeMDLScreenFingerprintType_v1
(fingerprint_kwargs)¶ Bases:
chemfp.types.NoFingerprintParametersMixin
,chemfp.openeye_types.FixedSizeFingerprint
OEChem MDL screen using OESubSearchScreenType::MDL
See https://docs.eyesopen.com/toolkits/cpp/oechemtk/OEChemClasses/OESubSearchScreen.html This OpenEyeMDLScreenFingerprintType_v1
FingerprintType
takes no parameters. Calling the fingerprinter with a QMol returns the query screen, calling with an OEMol returns a target screen.-
name
= 'OpenEye-MDLScreen/1'¶
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num_bits
= 896¶
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