schrodinger.protein.sequence module¶
Implementation of ProteinSequence, Sequence, and StructureSequence class.
StructureSequence allows iteration over all sequences in a given protein CT, and iteration over residues of each (in sequence order).
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class
schrodinger.protein.sequence.
Inclusion
¶ Bases:
enum.Enum
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Excluded
= 1¶
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FullyVisible
= 4¶
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NotVisible
= 2¶
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PartiallyVisible
= 3¶
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class
schrodinger.protein.sequence.
NucleicAcidSequence
(elements, **kwargs)¶ Bases:
schrodinger.protein.sequence.ProteinSequence
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AnnotationClass
¶ alias of
NucleicAcidSequenceAnnotations
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ElementClass
¶ alias of
Nucleotide
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alphabet
= {'TMP': NucleotideType('T', 'TMP', 'Thymine'), 'CTP': NucleotideType('C', 'CTP', 'Cytosine'), 'UMP': NucleotideType('U', 'UMP', 'Uracil'), 'DI': ResidueType('DI', 'DI', 'Unknown'), 'DG': NucleotideType('G', 'DG', 'Guanine'), 'DC': NucleotideType('C', 'DC', 'Cytosine'), 'DA': NucleotideType('A', 'DA', 'Adenine'), '2MG': NucleotideType('G', '2MG', 'Guanine'), 'ATP': NucleotideType('A', 'ATP', 'Adenine'), '1MA': NucleotideType('A', '1MA', 'Adenine'), 'DT': NucleotideType('T', 'DT', 'Thymine'), 'DU': NucleotideType('U', 'DU', 'Uracil'), '5MU': NucleotideType('U', '5MU', 'Uracil'), '1MG': NucleotideType('G', '1MG', 'Guanine'), 'CMP': NucleotideType('C', 'CMP', 'Cytosine'), 'G': NucleotideType('G', 'G', 'Guanine'), 'TTP': NucleotideType('T', 'TTP', 'Thymine'), 'AMP': NucleotideType('A', 'AMP', 'Adenine'), 'M2G': NucleotideType('G', 'M2G', 'Guanine'), '7MG': NucleotideType('G', '7MG', 'Guanine'), 'A': NucleotideType('A', 'A', 'Adenine'), 'GDP': NucleotideType('G', 'GDP', 'Guanine'), 'C': NucleotideType('C', 'C', 'Cytosine'), '5HC': NucleotideType('C', '5HC', 'Cytosine'), 'ADP': NucleotideType('A', 'ADP', 'Adenine'), 'I': ResidueType('I', 'I', 'Unknown'), '5FC': NucleotideType('C', '5FC', 'Cytosine'), '6MA': NucleotideType('A', '6MA', 'Adenine'), 'GTP': NucleotideType('G', 'GTP', 'Guanine'), 'UTP': NucleotideType('U', 'UTP', 'Uracil'), 'U': NucleotideType('U', 'U', 'Uracil'), 'GMP': NucleotideType('G', 'GMP', 'Guanine'), 'OMC': NucleotideType('C', 'OMC', 'Cytosine'), 'UDP': NucleotideType('U', 'UDP', 'Uracil'), 'OMG': NucleotideType('G', 'OMG', 'Guanine'), 'H2U': NucleotideType('U', 'H2U', 'Uracil'), '1CC': NucleotideType('C', '1CC', 'Cytosine'), 'YYG': ResidueType('X', 'YYG', 'Unknown'), 'CDP': NucleotideType('C', 'CDP', 'Cytosine'), '5MC': NucleotideType('C', '5MC', 'Cytosine'), 'TDP': NucleotideType('T', 'TDP', 'Thymine'), 'PSU': NucleotideType('Ψ', 'PSU', 'Uracil')}¶
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class
schrodinger.protein.sequence.
ProteinSequence
(elements, name='', origin=None, entry_id='', entry_name='', pdb_id='', chain='', title='')¶ Bases:
schrodinger.protein.sequence.Sequence
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AnnotationClass
¶ alias of
ProteinSequenceAnnotations
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ElementClass
¶ alias of
Residue
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alphabet
= {'PAQ': ResidueType('Y', 'PAQ', 'Tyrosine'), 'AGM': ResidueType('R', 'AGM', 'Arginine'), 'PR3': ResidueType('C', 'PR3', 'Cysteine'), 'CCS': ResidueType('C', 'CCS', 'Cysteine'), 'GSC': ResidueType('G', 'GSC', 'Glycine'), 'ILE': ResidueType('I', 'ILE', 'Isoleucine'), 'TIH': ResidueType('A', 'TIH', 'Alanine'), 'C6C': ResidueType('C', 'C6C', 'Cysteine'), 'MIS': ResidueType('S', 'MIS', 'Serine'), 'FME': ResidueType('M', 'FME', 'Methionine'), 'LYM': ResidueType('K', 'LYM', 'Lysine'), 'HSD': ResidueType('H', 'HSD', 'Histidine'), 'LYS': ResidueType('K', 'LYS', 'Lysine'), 'SAC': ResidueType('S', 'SAC', 'Serine'), 'PRO': ResidueType('P', 'PRO', 'Proline'), 'LYZ': ResidueType('K', 'LYZ', 'Lysine'), 'HSP': ResidueType('H', 'HSP', 'Histidine'), 'DCY': ResidueType('X', 'DCY', 'Cysteine'), 'SAR': ResidueType('G', 'SAR', 'Glycine'), 'LYN': ResidueType('K', 'LYN', 'Lysine'), 'D': ResidueType('D', 'ASP', 'Aspartic acid'), 'VAL': ResidueType('V', 'VAL', 'Valine'), 'CHG': ResidueType('A', 'CHG', 'Alanine'), 'TPO': ResidueType('t', 'TPO', 'Threonine'), 'H': ResidueType('H', 'HIS', 'Histidine'), 'HAC': ResidueType('A', 'HAC', 'Alanine'), 'AYA': ResidueType('A', 'AYA', 'Alanine'), 'L': ResidueType('L', 'LEU', 'Leucine'), 'SVA': ResidueType('S', 'SVA', 'Serine'), 'THO': ResidueType('T', 'THO', 'Threonine'), 'P': ResidueType('P', 'PRO', 'Proline'), 'ALM': ResidueType('A', 'ALM', 'Alanine'), 'T': ResidueType('T', 'THR', 'Threonine'), 'TPQ': ResidueType('A', 'TPQ', 'Alanine'), 'HAR': ResidueType('R', 'HAR', 'Arginine'), 'ACE': ResidueType('X', 'ACE', 'Capping Group'), 'TYM': ResidueType('Y', 'TYM', 'Tyrosine'), 'PHI': ResidueType('F', 'PHI', 'Phenylalanine'), 'TYO': ResidueType('Y', 'TYO', 'Tyrosine'), 'PHL': ResidueType('F', 'PHL', 'Phenylalanine'), 'PHE': ResidueType('F', 'PHE', 'Phenylalanine'), 'PTR': ResidueType('y', 'PTR', 'Tyrosine'), 'MAA': ResidueType('A', 'MAA', 'Alanine'), 'NMA': ResidueType('X', 'NMA', 'Capping Group'), 'TYY': ResidueType('Y', 'TYY', 'Tyrosine'), 'OAS': ResidueType('S', 'OAS', 'Serine'), 'CXM': ResidueType('M', 'CXM', 'Methionine'), 'TYR': ResidueType('Y', 'TYR', 'Tyrosine'), 'TYS': ResidueType('Y', 'TYS', 'Tyrosine'), 'CY3': ResidueType('C', 'CY3', 'Cysteine'), 'DTH': ResidueType('X', 'DTH', 'Threonine'), 'CME': ResidueType('C', 'CME', 'Cysteine'), 'C': ResidueType('C', 'CYS', 'Cysteine'), 'DTY': ResidueType('X', 'DTY', 'Tyrosine'), '2AS': ResidueType('D', '2AS', 'Aspartic acid'), 'FLA': ResidueType('A', 'FLA', 'Alanine'), 'DTR': ResidueType('X', 'DTR', 'Tryptophan'), 'OCS': ResidueType('C', 'OCS', 'Cysteine'), 'PCA': ResidueType('E', 'PCA', 'Glutamic acid'), 'NLP': ResidueType('L', 'NLP', 'Leucine'), 'LLY': ResidueType('K', 'LLY', 'Lysine'), 'G': ResidueType('G', 'GLY', 'Glycine'), 'CEA': ResidueType('C', 'CEA', 'Cysteine'), 'LLP': ResidueType('K', 'LLP', 'Lysine'), 'HMR': ResidueType('R', 'HMR', 'Arginine'), 'GLU': ResidueType('E', 'GLU', 'Glutamic acid'), 'SCY': ResidueType('C', 'SCY', 'Cysteine'), 'BMT': ResidueType('T', 'BMT', 'Threonine'), 'BUC': ResidueType('C', 'BUC', 'Cysteine'), 'PEC': ResidueType('C', 'PEC', 'Cysteine'), 'BUG': ResidueType('L', 'BUG', 'Leucine'), 'SCS': ResidueType('C', 'SCS', 'Cysteine'), 'NLN': ResidueType('L', 'NLN', 'Leucine'), 'SHR': ResidueType('K', 'SHR', 'Lysine'), 'TRO': ResidueType('W', 'TRO', 'Tryptophan'), 'CSD': ResidueType('A', 'CSD', 'Alanine'), 'K': ResidueType('K', 'LYS', 'Lysine'), 'ALY': ResidueType('K', 'ALY', 'Lysine'), 'TRG': ResidueType('K', 'TRG', 'Lysine'), 'DSN': ResidueType('X', 'DSN', 'Serine'), 'S': ResidueType('S', 'SER', 'Serine'), 'SHC': ResidueType('C', 'SHC', 'Cysteine'), 'DSP': ResidueType('D', 'DSP', 'Aspartic acid'), 'W': ResidueType('W', 'TRP', 'Tryptophan'), 'DSG': ResidueType('X', 'DSG', 'Asparagine'), 'DLY': ResidueType('X', 'DLY', 'Lysine'), 'EFC': ResidueType('C', 'EFC', 'Cysteine'), 'CSP': ResidueType('C', 'CSP', 'Cysteine'), 'CSS': ResidueType('C', 'CSS', 'Cysteine'), 'ANF': ResidueType('X', 'ANF', 'Capping Group'), 'MPA': ResidueType('X', 'MPA', 'Capping Group'), 'HSE': ResidueType('H', 'HSE', 'Histidine'), 'TYQ': ResidueType('Y', 'TYQ', 'Tyrosine'), 'FCO': ResidueType('X', 'FCO', 'Capping Group'), 'C5C': ResidueType('C', 'C5C', 'Cysteine'), 'HTR': ResidueType('W', 'HTR', 'Tryptophan'), 'MPQ': ResidueType('G', 'MPQ', 'Glycine'), 'CYG': ResidueType('C', 'CYG', 'Cysteine'), 'KCX': ResidueType('K', 'KCX', 'Lysine'), 'CSX': ResidueType('C', 'CSX', 'Cysteine'), 'GLH': ResidueType('E', 'GLH', 'Glutamic acid'), 'NEM': ResidueType('H', 'NEM', 'Histidine'), 'GLN': ResidueType('Q', 'GLN', 'Glutamine'), 'DVA': ResidueType('X', 'DVA', 'Valine'), 'ACL': ResidueType('R', 'ACL', 'Arginine'), 'GLY': ResidueType('G', 'GLY', 'Glycine'), 'GLZ': ResidueType('G', 'GLZ', 'Glycine'), 'TRP': ResidueType('W', 'TRP', 'Tryptophan'), 'SMC': ResidueType('C', 'SMC', 'Cysteine'), 'CSW': ResidueType('C', 'CSW', 'Cysteine'), 'NEP': ResidueType('H', 'NEP', 'Histidine'), 'BCS': ResidueType('X', 'BCS', 'Cysteine'), 'ASQ': ResidueType('D', 'ASQ', 'Aspartic acid'), 'ASP': ResidueType('D', 'ASP', 'Aspartic acid'), 'SER': ResidueType('S', 'SER', 'Serine'), 'SEP': ResidueType('X', 'SEP', 'Serine'), 'DGN': ResidueType('X', 'DGN', 'Glutamine'), 'DGL': ResidueType('X', 'DGL', 'Glutamic acid'), 'MHS': ResidueType('H', 'MHS', 'Histidine'), 'ASB': ResidueType('D', 'ASB', 'Aspartic acid'), 'ASA': ResidueType('D', 'ASA', 'Aspartic acid'), 'NLE': ResidueType('X', 'NLE', 'Leucine'), 'LEU': ResidueType('L', 'LEU', 'Leucine'), 'ASK': ResidueType('D', 'ASK', 'Aspartic acid'), 'GGL': ResidueType('E', 'GGL', 'Glutamic acid'), 'SEL': ResidueType('S', 'SEL', 'Serine'), 'CGU': ResidueType('E', 'CGU', 'Glutamic acid'), 'ASN': ResidueType('N', 'ASN', 'Asparagine'), 'ASL': ResidueType('D', 'ASL', 'Aspartic acid'), 'LTR': ResidueType('W', 'LTR', 'Tryptophan'), 'F': ResidueType('F', 'PHE', 'Phenylalanine'), 'CLE': ResidueType('L', 'CLE', 'Leucine'), 'GMA': ResidueType('E', 'GMA', 'Glutamic acid'), 'PRR': ResidueType('A', 'PRR', 'Alanine'), '5HP': ResidueType('E', '5HP', 'Glutamic acid'), 'N': ResidueType('N', 'ASN', 'Asparagine'), 'DLE': ResidueType('X', 'DLE', 'Leucine'), 'MVA': ResidueType('V', 'MVA', 'Valine'), 'R': ResidueType('R', 'ARG', 'Arginine'), 'DNP': ResidueType('A', 'DNP', 'Alanine'), 'V': ResidueType('V', 'VAL', 'Valine'), 'UNK': ResidueType('X', 'UNK', 'Unknown'), 'TOSG': ResidueType('X', 'TOSG', 'Capping Group'), 'ALO': ResidueType('T', 'ALO', 'Threonine'), 'ASH': ResidueType('D', 'ASH', 'Aspartic acid'), 'MEN': ResidueType('N', 'MEN', 'Asparagine'), 'ALA': ResidueType('A', 'ALA', 'Alanine'), 'MET': ResidueType('M', 'MET', 'Methionine'), 'MMO': ResidueType('R', 'MMO', 'Arginine'), 'NMC': ResidueType('G', 'NMC', 'Glycine'), 'OMT': ResidueType('M', 'OMT', 'Methionine'), 'SET': ResidueType('S', 'SET', 'Serine'), 'GL3': ResidueType('G', 'GL3', 'Glycine'), 'DIL': ResidueType('X', 'DIL', 'Isoleucine'), '3AH': ResidueType('H', '3AH', 'Histidine'), 'DPR': ResidueType('X', 'DPR', 'Proline'), 'HYP': ResidueType('X', 'HYP', 'Proline'), 'IYR': ResidueType('Y', 'IYR', 'Tyrosine'), 'CSO': ResidueType('C', 'CSO', 'Cysteine'), 'DPN': ResidueType('X', 'DPN', 'Phenylalanine'), 'MSE': ResidueType('M', 'MSE', 'Methionine'), 'DIV': ResidueType('V', 'DIV', 'Valine'), 'MSA': ResidueType('G', 'MSA', 'Glycine'), 'AIB': ResidueType('A', 'AIB', 'Alanine'), 'CYS': ResidueType('C', 'CYS', 'Cysteine'), 'SOC': ResidueType('C', 'SOC', 'Cysteine'), 'CYP': ResidueType('C', 'CYP', 'Cysteine'), 'DAL': ResidueType('X', 'DAL', 'Alanine'), 'CYX': ResidueType('C', 'CYX', 'Cysteine'), 'DAH': ResidueType('F', 'DAH', 'Phenylalanine'), 'HIC': ResidueType('H', 'HIC', 'Histidine'), 'HID': ResidueType('H', 'HID', 'Histidine'), 'HIE': ResidueType('H', 'HIE', 'Histidine'), 'DAR': ResidueType('X', 'DAR', 'Arginine'), 'DAS': ResidueType('X', 'DAS', 'Aspartic acid'), 'IIL': ResidueType('I', 'IIL', 'Isoleucine'), 'TYB': ResidueType('Y', 'TYB', 'Tyrosine'), 'CYM': ResidueType('C', 'CYM', 'Cysteine'), 'A': ResidueType('A', 'ALA', 'Alanine'), 'HIP': ResidueType('H', 'HIP', 'Histidine'), 'CY1': ResidueType('C', 'CY1', 'Cysteine'), 'TPL': ResidueType('W', 'TPL', 'Tryptophan'), 'E': ResidueType('E', 'GLU', 'Glutamic acid'), 'DHI': ResidueType('X', 'DHI', 'Histidine'), 'MLE': ResidueType('L', 'MLE', 'Leucine'), 'I': ResidueType('I', 'ILE', 'Isoleucine'), 'HPQ': ResidueType('F', 'HPQ', 'Phenylalanine'), 'NCO': ResidueType('X', 'NCO', 'Capping Group'), 'M': ResidueType('M', 'MET', 'Methionine'), 'CYQ': ResidueType('C', 'CYQ', 'Cysteine'), 'DHA': ResidueType('A', 'DHA', 'Alanine'), 'THR': ResidueType('T', 'THR', 'Threonine'), 'Q': ResidueType('Q', 'GLN', 'Glutamine'), 'IND': ResidueType('X', 'IND', 'Capping Group'), 'HIS': ResidueType('H', 'HIS', 'Histidine'), 'NH2': ResidueType('X', 'NH2', 'Capping Group'), 'Y': ResidueType('Y', 'TYR', 'Tyrosine'), 'STY': ResidueType('Y', 'STY', 'Tyrosine'), 'SCH': ResidueType('C', 'SCH', 'Cysteine'), 'BHD': ResidueType('D', 'BHD', 'Aspartic acid'), 'ARG': ResidueType('R', 'ARG', 'Arginine'), 'ARM': ResidueType('R', 'ARM', 'Arginine'), 'ARN': ResidueType('R', 'ARN', 'Arginine'), 'BNN': ResidueType('A', 'BNN', 'Alanine')}¶
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disulfide_bonds
¶ Return a sorted tuple of the valid disulfide bonds
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encodeForPatternSearch
(with_ss=False, with_flex=False, with_asa=False)¶ Convert to sequence dict expected by
find_generalized_pattern
.Parameters: - with_ss (bool) – Whether to include secondary structure information.
- with_flex (bool) – Whether to include flexibility information.
- with_asa (bool) – Whether to include accessible surface area information.
Return type: dict
Returns: dictionary of sequence data
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getSSAPosType
(index)¶ Return whether the residue at the specified index is at the start, middle or end of a secondary structure block. Note that while it is unrealistic for a residue to be both the start and end of a block, this may happen (e.g. due to deletion of other elements in an SSA block). In these cases, the residue will be identified as the start of a block by this function.
Parameters: index (int) – Index of the residue to check Returns: One of self.SSA_POS_TYPE.START
,self.SSA_POS_TYPE.MIDDLE
orself.SSA_POS_TYPE.END
or None if no residue is at the specified index.Return type: int or None
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getSecondaryStructureLimits
(index)¶ Return the starting and ending indices of the secondary structure assigned to the residue at the specified index.
Parameters: index (int) – Index of the residue whose secondary structure range is requested Returns: The starting and ending indices of the secondary structure Return type: (int,int)
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classmethod
isValid
(elements)¶ Parameters: elements (iterable(str) or str) – An iterable of string representations of elements making up the sequence Returns: Tuple indicating whether valid and a set of invalid characters, if any Return type: tuple(bool, set(str))
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removeStructurelessResidues
(start=0, end=None)¶ Remove any structureless residues
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class
schrodinger.protein.sequence.
Sequence
(elements, name='', origin=None, entry_id='', entry_name='', pdb_id='', chain='', title='')¶ Bases:
PyQt5.QtCore.QObject
Base class for biological sequences
Note: Protein-specific functionality should go in ProteinSequence.
Variables: - ORIGIN (enum.Enum) – Possible sequence origins
- AnnotationClass (annotation.SequenceAnnotations) – Class to use for annotations
- ElementClass (residue.SequenceElement) – Class to use for elements
- alphabet (dict(str, residue.ElementType)) – A mapping of string representations of elements to element types
- _gap_chars (tuple(str)) – A tuple of permissible gap characters in the element list; the first item will be used for serialization.
- _unknown_res_type (residue.ElementType) – The type for an unknown residue
- residuesDeleted (QtCore.pyqtSignal) – A signal emitted when sequence residues are deleted. Emitted with the indices of the first and last deleted residues.
- residuesChanged (QtCore.pyqtSignal) – A signal emitted when sequence residues are changed. Emitted with the indices of the first and last changed residues.
- lengthAboutToChange (QtCore.pyqtSignal) – A signal emitted when the sequence length is about to change. Emitted with the old and new lengths.
- lengthChanged (QtCore.pyqtSignal) – A signal emitted when the sequence length is changed. Emitted with the old and new lengths.
- nameChanged (QtCore.pyqtSignal) – A signal emitted when the sequence name is changed.
- visibilityChanged (QtCore.pyqtSignal) – A signal emitted when the visibility is changed.
- structureChanged (QtCore.pyqtSignal) – A signal emitted when the structure changes.
- annotationTitleChanged (QtCore.pyqtSignal) – A signal emitted when an annotation title is changed.
- sequenceCopied (QtCore.pyqtSignal) –
A signal emitted when this sequence is copied. Emitted with
- The sequence being copied
- The newly created copy
This signal is used by the structure model to make sure that the newly created copy is kept in sync with the structure.
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AnnotationClass
= None¶
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ElementClass
¶ alias of
SequenceElement
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addGaps
(gaps)¶ Add gaps to the sequence at the specified indices
Parameters: gaps (list(int)) – A list of gap indices
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alphabet
= {}¶
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annotationTitleChanged
¶
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annotation_types
¶ Return type: Enum Returns: Enum of all annotation types
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append
(element)¶ Appends an element to the sequence
Parameters: element – The element to append to this sequence Type: element: self.ElementClass or basestring
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extend
(elements)¶ Extends the sequence with elements from an iterable
Parameters: elements (iterable(self.ElementClass) or iterable(str)) – The iterable containing elements with which to extend this sequence
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get
(index, annotation=None)¶ Returns the item at the specified index. This is a residue or an annotation, if an annotation name has been supplied. A None value will be returned in the case of a gap.
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getConservation
(reference, consider_gaps=True)¶ Return a float scoring the homology conservation between the sequence and a reference sequence, assuming that they’re already aligned
The homology criterion is based on “side chain chemistry” descriptor matching.
Parameters: - reference (
schrodinger.protein.sequence.Sequence
) – A sequence to compare against - consider_gaps (bool) – Should we include gaps in the calculation.
Return type: float
Returns: sequence conservation (between 0.0 and 1.0)
- reference (
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getGapCount
()¶ Returns: the number of gaps in the sequence
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getGapIndicesByKeyFunc
(gap_info, key_func)¶ Converts a gap_info list and key func into a list of gap indices
Parameters: - gap_info (list) – list of tuples
- key_func (function) – callable that takes a residue and returns a key
Return type: list of int
Returns: A list of gaps
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getGaps
()¶ Return type: list Returns: The indices of gaps in the sequence, if any
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getGapsByKeyFunc
(key_func)¶ Given a key function to reidentify residues, build a list of tuples with gap information.
Parameters: key_func (function) – callable that takes a residue and returns a key Return type: list of (object, int) Returns: A list of tuples with (key, number of gaps preceding it)
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getIdentity
(reference, consider_gaps=True)¶ Return a float scoring the identity between the sequence and a reference sequence, assuming that they’re already aligned
Parameters: - reference (
schrodinger.protein.sequence.Sequence
) – A sequence to compare against - consider_gaps (bool) – Should we include gaps in the calculation.
Return type: float
Returns: sequence identity (between 0.0 and 1.0)
- reference (
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getNextResidue
(index)¶ Return the next residue in the sequence (ignoring gaps) or None if there is none
Parameters: index (int) – The index of the residue Return type: schrodinger.protein.residue.Residue
Returns: The previous residue in the sequence
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getNextResidueIndex
(index)¶ Return the index of the next residue in the sequence (ignoring gaps) or None if there is none
Parameters: index (int) – The index of the residue Return type: int or None Returns: The index of the next residue in the sequence
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getNextResidueIndices
(index, num_indices=1)¶ Return a list of indices of the next n residues in the sequence (ignoring gaps) or an empty list if there is none. May return fewer than n indices if the end of the sequence is reached.
Parameters: - index (int) – The index of the residue to start with
- num_indices (int) – The number of indices to return
Return type: list of ints or None
Returns: List of the indices of the next residues in the sequence
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getNumResidues
()¶ Return the number of residues in the sequence, that is, the length of the sequence without gaps
Return type: int Returns: The number of residues in the sequence
-
getOrigin
()¶ Rtype origin: Sequence.ORIGIN
or NoneReturns: A piece of metadata indicating where the sequence came from
-
getPreviousResidue
(index)¶ Return the next residue in the sequence (ignoring gaps) or None if there is none
Parameters: index (int) – The index of the residue Return type: schrodinger.protein.residue.Residue
Returns: The previous residue in the sequence
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getPreviousResidueIndex
(index)¶ Return the index of the previous residue in the sequence (ignoring gaps) or None if there is none
Parameters: index (int) – The index of the residue Return type: int or None Returns: The index of the previous residue in the sequence
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getPreviousResidueIndices
(index, num_indices=1)¶ Return a list of indices of the previous n residues in the sequence (ignoring gaps) or an empty list if there are none. May return fewer than n indices if the beginning of the sequence is reached.
Parameters: - index (int) – The index of the residue to start with
- num_indices (int) – The number of indices to return
Return type: List of ints, or None
Returns: The indices of the previous residues in the sequence
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getResidueIndices
()¶ Return type: list Returns: The indices of residues, in the sequence, if any
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getSimilarity
(reference, consider_gaps=True)¶ Return a float score of the similarity count between the sequence and a reference sequence, assuming that they’re already aligned
Parameters: - reference (
schrodinger.protein.sequence.Sequence
) – A sequence to compare against - consider_gaps (bool) – Should we include gaps in the calculation.
Return type: float
Returns: sequence similarity (between 0.0 and 1.0)
- reference (
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getSimilarityScore
(reference)¶ Return the total score of similarity between the sequence and a reference sequence, assuming that they’re already aligned.
Since the similarity with a gap will always be 0.0, there is no need to consider gaps.
Parameters: reference ( schrodinger.protein.sequence.Sequence
) – A sequence to compare againstReturn type: float Returns: sequence similarity
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getStructure
()¶ Return the associated structure. Will return None if there is no associated structure. :rtype:
schrodinger.structure.Structure
or NoneType
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getSubsequence
(start, end)¶ Return a sequence containing a subset of the elements in this one
Parameters: - start (int) – The index at which the subsequence should start
- end (int) – The index at which the subsequence should end
Return type: Returns: A sequence
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getSummary
()¶ Returns a friendly, readable summary of the sequence
Return type: basestring Returns: A summary of the sequence
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getTerminalGaps
()¶ Return indices of terminal gaps
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hasEntryID
()¶ Return whether or not this sequence has an associated Entry ID in the Project Table.
Returns: Whether or not this sequence is associated with an entry ID. Return type: bool
-
hasStructure
()¶ Whether this sequence has an associated structure. :rtype: bool
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index
(res)¶ Returns the index of the specified residue
Parameters: res ( schrodinger.structure._Residue
) – The residue to findRaises: A Value error if the residue is not present or if the res is None Return type: int Returns: The index of the residue
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insert
(index, elements)¶ Insert a list of elements or sequence element into this sequence
Parameters: - index (int) – The index at which to insert elements
- elements (iterable(self.ElementClass) or iterable(str)) – A list of elements to insert
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classmethod
isValid
(elements)¶ Parameters: elements (iterable(str) or str) – An iterable of string representations of elements making up the sequence Returns: Tuple indicating whether valid and a set of invalid characters, if any Return type: tuple(bool, set(str))
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iterNeighbors
()¶ Return an iterable of three element tuples consisting of (prev_res, curr_res, next_res), ignoring gaps.
None is used for neighbors of first and last residues in the sequence, and does not indicate gaps here.
Returns: Iterable of 3-tuples, each element of the each tuple being either a schrodinger.protein.residue.Residue
or NoneReturn type: iter
-
lengthAboutToChange
¶
-
lengthChanged
¶
-
classmethod
makeSeqElement
(element)¶ Parameters: element (str or cls.ElementClass) – A sequence element or string representation thereof Returns: sequence element Return type: cls.ElementClass Raises: ValueError – If an element is not in cls.alphabet and cls._unknown_res_type is not defined
-
mutate
(start, end, elements)¶ Mutate sequence elements starting at the given index to the provided elements
Parameters: - start (int) – The index at which to start mutating
- end (int) – The index of the last mutated element
- elements (iterable(self.ElementClass) or iterable(str)) – The elements to which to mutate the sequence
-
name
¶
-
nameChanged
¶
-
onStructureChanged
()¶
-
remove
(start, end=None)¶ Removes elements from the sequence from the index start to the end.
This method is safe to call with invalid indices (as may happen when an alignment is iterating through sequences calling remove at a single index).
Parameters: - start (int) – The index at which to begin removing sequence elements
- end (int) – The index at which to end removing sequence elements (inclusive). If end is None, elements will be removed until the end of the sequence.
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removeAllGaps
()¶ Remove gaps from the sequence
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removeFromSequence
(filter_func, start=0, end=None)¶ Remove any residues matching the specified filter_func from the sequence
Parameters: - filter_func – A callable taking a residue and returning a bool indicating whether to keep it in the sequence
- start (int) – The index at which to start filtering
- end (int) – The index at which to end filtering
Type: callable
Raises: ValueError – In the event that invalid indices are specified
-
removeGaps
(gaps)¶ Removes the specified gaps from the sequence
Parameters: gaps (list(int)) – A list of gap indices
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removeTerminalGaps
()¶ Remove gaps from the end of the sequence
-
replaceAllElements
(elements)¶ Replace _sequence entirely with the supplied elements
Parameters: elements (iterable(self.ElementClass) or iterable(str)) – Elements for the sequence
-
residuesChanged
¶
-
residuesDeleted
¶
-
sanitize
(start=0, end=None)¶ Remove gaps and unknown sequence elements from sequence
-
sequenceCopied
¶
-
setGaps
(gaps)¶ Sets gaps on the sequence from a list of gap indices, relative to the ungapped sequence
Parameters: gaps (list(int)) – A list of gap indices
-
setName
(name)¶ Set the name on the instance and emit a notification
Parameters: name (str) – The new name for the sequence Raises: ValueError if name is not instance of basestring
-
setOrigin
(origin=None)¶ Parameters: origin ( Sequence.ORIGIN
or None) – A piece of metadata indicating where the sequence came from
-
setStructure
(struc)¶ Set the associated structure. Can only be used on sequences with an associated structure.
Parameters: struc (schrodinger.structure.Structure) – The new structure for this sequence Raises: RuntimeError – If there’s no structure associated with this sequence object.
-
structureChanged
¶
-
visibility
¶
-
visibilityChanged
¶
-
class
schrodinger.protein.sequence.
StrictProteinSequence
(elements, name='', origin=None, entry_id='', entry_name='', pdb_id='', chain='', title='')¶ Bases:
schrodinger.protein.sequence.ProteinSequence
A protein sequence where all elements must be known amino acids.
-
alphabet
= {'ILE': ResidueType('I', 'ILE', 'Isoleucine'), 'GLN': ResidueType('Q', 'GLN', 'Glutamine'), 'NH2': ResidueType('X', 'NH2', 'Capping Group'), 'GLY': ResidueType('G', 'GLY', 'Glycine'), 'PHE': ResidueType('F', 'PHE', 'Phenylalanine'), 'GLU': ResidueType('E', 'GLU', 'Glutamic acid'), 'CYS': ResidueType('C', 'CYS', 'Cysteine'), 'ASP': ResidueType('D', 'ASP', 'Aspartic acid'), 'SER': ResidueType('S', 'SER', 'Serine'), 'LYS': ResidueType('K', 'LYS', 'Lysine'), 'PRO': ResidueType('P', 'PRO', 'Proline'), 'ASN': ResidueType('N', 'ASN', 'Asparagine'), 'FCO': ResidueType('X', 'FCO', 'Capping Group'), 'A': ResidueType('A', 'ALA', 'Alanine'), 'C': ResidueType('C', 'CYS', 'Cysteine'), 'E': ResidueType('E', 'GLU', 'Glutamic acid'), 'D': ResidueType('D', 'ASP', 'Aspartic acid'), 'G': ResidueType('G', 'GLY', 'Glycine'), 'F': ResidueType('F', 'PHE', 'Phenylalanine'), 'I': ResidueType('I', 'ILE', 'Isoleucine'), 'H': ResidueType('H', 'HIS', 'Histidine'), 'K': ResidueType('K', 'LYS', 'Lysine'), 'NMA': ResidueType('X', 'NMA', 'Capping Group'), 'M': ResidueType('M', 'MET', 'Methionine'), 'L': ResidueType('L', 'LEU', 'Leucine'), 'N': ResidueType('N', 'ASN', 'Asparagine'), 'Q': ResidueType('Q', 'GLN', 'Glutamine'), 'P': ResidueType('P', 'PRO', 'Proline'), 'S': ResidueType('S', 'SER', 'Serine'), 'R': ResidueType('R', 'ARG', 'Arginine'), 'T': ResidueType('T', 'THR', 'Threonine'), 'W': ResidueType('W', 'TRP', 'Tryptophan'), 'V': ResidueType('V', 'VAL', 'Valine'), 'Y': ResidueType('Y', 'TYR', 'Tyrosine'), 'TRP': ResidueType('W', 'TRP', 'Tryptophan'), 'TOSG': ResidueType('X', 'TOSG', 'Capping Group'), 'ANF': ResidueType('X', 'ANF', 'Capping Group'), 'MPA': ResidueType('X', 'MPA', 'Capping Group'), 'NCO': ResidueType('X', 'NCO', 'Capping Group'), 'HIS': ResidueType('H', 'HIS', 'Histidine'), 'THR': ResidueType('T', 'THR', 'Threonine'), 'ALA': ResidueType('A', 'ALA', 'Alanine'), 'MET': ResidueType('M', 'MET', 'Methionine'), 'ACE': ResidueType('X', 'ACE', 'Capping Group'), 'LEU': ResidueType('L', 'LEU', 'Leucine'), 'ARG': ResidueType('R', 'ARG', 'Arginine'), 'IND': ResidueType('X', 'IND', 'Capping Group'), 'VAL': ResidueType('V', 'VAL', 'Valine'), 'TYR': ResidueType('Y', 'TYR', 'Tyrosine')}¶
-
-
class
schrodinger.protein.sequence.
StructureSequence
(st, atoms)¶ Bases:
schrodinger.structure._AtomCollection
Class representing a sequence of protein residues.
-
residue
¶ Returns residue iterator for all residues in the sequence
-
-
schrodinger.protein.sequence.
align_alignment
(aln, second_aln=None, method='clustalw')¶ Perform alignment from an ProteinAlignment object
Parameters: - aln (
ProteinAlignment
) – Alignment data - method (string) – Which method/program to use
Returns: Aligned sequences
Return type: ProteinAlignment
- aln (
-
schrodinger.protein.sequence.
align_from_chains
(chains, method='clustalw')¶ Perform alignment on a series of chains
Parameters: - chains (iterable(structure._Chain)) – Chains to be aligned
- method (string) – Which method/program to use (choices ‘muscle’, ‘clustalw’)
Returns: Aligned sequences
Return type: ProteinAlignment
-
schrodinger.protein.sequence.
convert_structure_sequence_for_pattern_search
(seq, sasa_by_atom=None)¶ Converts a StructureSequence object to dictionary required by find_generalized_pattern function. Because the conversion can be time consuming, it should be done once per sequence.
Optionally a list of atom SASAs for each atom in the CT can be specified. If it’s not specified, it will get calculated by calling analyze.calculate_sasa_by_atom().
Parameters: - seq (
StructureSequence
) – StructureSequence object - sasa_by_atom (list) – list of atom SASAs
Return type: dict
Returns: Dictionary of sequence information
- seq (
-
schrodinger.protein.sequence.
create_alignment_from_chains
(chains)¶ Return
ProteinAlignment
object comprised of two chainsParameters: chains (iterable(structure._Chain)) – Chains to be aligned
-
schrodinger.protein.sequence.
find_generalized_pattern
(sequence_list, pattern, validate_pattern=False)¶ Finds a generalized sequence pattern within specified sequences. NOTE: The search is performed in the forward direction only.
Parameters: - sequence_list – list of sequence dictionaries to search.
- pattern (str) –
Pattern defined using extended PROSITE syntax.
- standard IUPAC one-letter codes are used for all amino acids
- each element in a pattern is separated using ‘-‘ symbol
- symbol ‘x’ is used for position where any amino acid is accepted
- ambiguities are listed using the acceptable amino acids between square brackets, e.g. [ACT] means Ala, Cys or Thr
- amino acids not accepted for a given position are indicated by listing them between curly brackets, e.g. {GP} means ‘not Gly and not Pro’
- repetition is indicated using parentheses, e.g. A(3) means Ala-Ala-Ala, x(2,4) means between 2 to 4 any residues
- the following lowercase characters can be used as additional
flags:
- ’x’ means any amino acid
- ’a’ means acidic residue: [DE]
- ’b’ means basic residue: [KR]
- ’o’ means hydrophobic residue: [ACFILPWVY]
- ’p’ means aromatic residue: [WYF]
- ’s‘ means solvent exposed residue
- ’h’ means helical residue
- ’e’ means extended residue
- ’f’ means flexible residue
- Each position can optionally by followed by @<res_num> expression that will match the position with a given residue number.
- Entire pattern can be followed by :<index> expression that defines a ‘hotspot’ in the pattern. When the hotspot is defined, only a single residue corresponding to (pattern_match_start+index-1) will be returned as a match. The index is 1-based and can be used to place the hotspot outside of the pattern (can also be a negative number).
Pattern examples:
- N-{P}-[ST] : Asn-X-Ser or Thr (X != Pro)
- N[sf]-{P}[sf]-[ST][sf] : as above, but all residues flexible OR solvent exposed
- Nsf-{P}sf-[ST]sf : as above, but all residues flexible AND solvent exposed
- Ns{f} : Asn solvent exposed AND not in flexible region
- N[s{f}] : Asn solvent exposed OR not in flexible region
- [ab]{K}{s}f : acidic OR basic, with exception of Lys, flexible AND not solvent exposed
- Ahe : Ala helical AND extended - no match possible
- A[he] : Ala helical OR extended
- A{he} : Ala coiled chain conformation (not helical nor extended)
- [ST] : Ser OR Thr
- ST : Ser AND Thr - no match possible
- validate_pattern (boolean) – If True, the function will validate the pattern without performing the search (the sequences parameter will be ignored) and return True if the pattern is valid, or False otherwise. The default is False.
Return type: list of lists of integer tuples or False if the pattern is invalid
Returns: False if the specified input pattern was incorrect. Otherwise, it returns a list of lists of matches for each input sequence. Each match is a (start, end) tuple where start and end are matching sequence positions.
-
schrodinger.protein.sequence.
find_pattern
(seq, pattern)¶ Find pattern matches in a specified StructureSequence object. Returns a list of matching positions.
Parameters: - seq (
StructureSequence
) – StructureSequence object - pattern (string) – Sequence pattern. The syntax is described in find_generalized_pattern.
Return type: list of lists of integer tuples or None
Returns: None if the specified input pattern was incorrect. Otherwise, it returns a list of lists of matches for each residue position in the input structure. Each match is a (start, end) tuple where start and end are matching sequence positions. If ‘hotspot’ is specified then start = end.
- seq (
-
schrodinger.protein.sequence.
get_pairwise_sequence_similarity
(chain1, chain2, consider_gap=True, method='clustalw')¶ Given two single chain sequences, align them, and return sequence similarity among them.
Parameters: - chain1 (
structure._Chain
) – The first sequence chain. - chain2 (
structure._Chain
) – The second sequence chain. - consider_gap (bool) – Whether or not to consider gaps in the alignment, default to true.
- method (string) – Which alignment method to use (‘muscle’ or ‘clustalw’)
Returns: Sequence similarity of the alignment of the two.
Return type: float, between 0.0 and 1.0
- chain1 (
-
schrodinger.protein.sequence.
get_structure_sequences
(st)¶ Iterates over all sequences in the given structure.
-
schrodinger.protein.sequence.
is_gap
(res)¶ Utility function to check whether a residue is a gap (represented by None)
Parameters: res ( schrodinger.structure._Residue
or None) – The residue to inspect
-
schrodinger.protein.sequence.
is_not_gap
(res)¶ Utility function to check whether a residue is a gap (represented by None)
Parameters: res ( schrodinger.structure._Residue
or None) – The residue to inspect